Molecule Details

Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

Molecular Properties
SMILES:
Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O
MW: 302.421
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 76.13
cLogP: 1.49642
Covalent Warhead: ✔️
Covalent Fragment:

Aliphatic long chain

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O

MAK-UNK-372b0df5-2
0.623

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.532

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.508

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.508

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.507

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.493

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.486

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.485

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.484

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.478

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.473

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.471

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.471

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.471

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.470

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.470

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.466

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.462

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.457

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.456

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.456

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.456

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.452

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.451

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.449

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.449

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.449

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.449

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.449

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.449

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.449

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.449

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.443

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.443

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.443

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.443

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.443

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.441

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.440

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.437

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.437

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.437

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.435

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.434

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COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C

PET-SGC-d0fd10df-1
0.434

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.431

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.431

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.431

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.431

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.430

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.430

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.429

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.429

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.427

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.427

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.427

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.427

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.425

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.425

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.423

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.419

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.418

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.418

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.418

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.417

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.416

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.413

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.413

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.412

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.412

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-14
0.412

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.412

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.410

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.410

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.410

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Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.410

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.408

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.408

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.408

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6
0.407

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.403

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.402

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Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.400

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.400

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.400

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.400

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.400

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Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1

GAB-REV-70cc3ca5-12
0.398

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.397

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.397

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.397

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.397

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.397

View
Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.395

View
Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.395

View
Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.395

View
Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.394

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.394

View
CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.394

View
CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.394

View
Cc1ccncc1NC(=O)CCSCCC(=O)Nc1cnccc1C

0.805

View
Cc1ccncc1NC(=O)CCS(C)(=O)=O

0.767

View
Cc1ccncc1NC(=O)CCCS(C)(=O)=O

0.733

View
CCSCCC(=O)Nc1cnccc1C

0.711

View
CCCCSCCC(=O)Nc1cnccc1C

0.702

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Cc1ccccc1NC(=O)CCSCCS(C)(=O)=O

0.696

View
Cc1ccncc1NC(=O)CCSCCCN

0.688

View
Cc1ccncc1NC(=O)CCSCc1ccccc1

0.673

View
CSCCC(=O)Nc1cnccc1C

0.667

View
Cc1ccncc1NC(=O)CCSCC(=O)O

0.667

View
CS(=O)(=O)CCSCCC(=O)Nc1cccnc1

0.653

View
COC(=O)CSCCC(=O)Nc1cnccc1C

0.653

View
Cc1ccncc1NC(=O)CS(C)(=O)=O

0.644

View
Cc1cnccc1NC(=O)CCSCCC(=O)Nc1ccncc1C

0.644

View
Cc1ccncc1NC(=O)CCSCc1ccccn1

0.635

View
Cc1ccncc1NC(=O)CCNS(C)(=O)=O

0.625

View
Cc1ccncc1NC(=O)CCSc1ccc(F)cc1

0.620

View
Cc1cnccc1NC(=O)CCS(C)(=O)=O

0.617

View
Cc1ccncc1NC(=O)CCCCC(=O)Nc1cnccc1C

0.614

View
Cc1ccncc1NC(=O)CCCC(=O)Nc1cnccc1C

0.614

View
Cc1ccncc1NC(=O)CCSc1ccccc1

0.612

View
Cc1ccc(SCCC(=O)Nc2cnccc2C)cc1

0.612

View
Cc1ccncc1NC(=O)CCS(=O)(=O)N(C)C

0.612

View
Cc1ccncc1NC(=O)CCCCCC(=O)Nc1cnccc1C

0.600

View
Cc1ccncc1NC(=O)CCCCCCC(=O)Nc1cnccc1C

0.600

View
Cc1ccncc1NC(=O)CSCC(=O)Nc1cnccc1C

0.600

View
Cc1ccncc1NC(=O)CCCCCCCC(=O)Nc1cnccc1C

0.600

View
Cc1ccncc1NC(=O)CCS(=O)(=O)CC(C)C

0.600

View
Cc1ccncc1NC(=O)CCSc1ccccc1F

0.596

View
CS(=O)(=O)CCSCCC(=O)Nc1ccccc1F

0.592

View
CC(=O)Nc1ccncc1NC(=O)CCS(C)(=O)=O

0.592

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CSCCCCC(=O)Nc1cnccc1C

0.592

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Cc1cnccc1NC(=O)CCCS(C)(=O)=O

0.592

View
Cc1ccncc1NC(=O)NCCS(C)(=O)=O

0.592

View
Cc1ccncc1NC(=O)CCSCCCNC(=O)OC(C)(C)C

0.589

View
Cc1c(F)cccc1NC(=O)CCSCCS(C)(=O)=O

0.588

View
Cc1ccncc1NC(=O)CCSc1ccc(Cl)cc1

0.588

View
Cc1ccc(SCCC(=O)Nc2cnccc2C)cc1C

0.588

View
Cc1ccncc1NC(=O)CCSc1ccc(Br)cc1

0.588

View
Cc1ccncc1NC(=O)CCCCCS(N)(=O)=O

0.588

View
Cc1ccncc1NC(=O)CCCCCCS(N)(=O)=O

0.588

View
CC(=O)CCC(=O)Nc1cnccc1C

0.587

View
Cc1ccncc1NC(=O)CS(=O)(=O)CC(=O)Nc1cnccc1C

0.587

View
CNC(=O)CCC(=O)Nc1cnccc1C

0.587

View
Cc1ccncc1NC(=O)CCN

0.587

View
CCc1cnccc1NC(=O)CCSCCC(=O)Nc1ccncc1CC

0.583

View
CSc1ccncc1NC(=O)CCSCCC(=O)Nc1cnccc1SC

0.583

View
CS(=O)(=O)CCSCCC(=O)Nc1ccccc1Cl

0.580

View
Cc1ccncc1NC(=O)CCc1ccncn1

0.580

View
CSc1ccncc1NC(=O)CCS(C)(=O)=O

0.580

View
Cc1ccncc1NC(=O)C(=O)NCCS(C)(=O)=O

0.580

View
Cc1ccncc1NC(=O)CCSc1ccccn1

0.577

View
CS(=O)(=O)CCSCCC(=O)Nc1ccccc1

0.574

View
O=C(CCSCCC(=O)Nc1cnccc1O)Nc1cnccc1O

0.574

View
CCCCC(=O)Nc1cnccc1C

0.574

View
Cc1ccncc1NC(=O)CCC(N)=O

0.574

View
Cc1ccncc1NC(=O)CCOCCC(=O)Nc1cnccc1C

0.574

View
CNCCC(=O)Nc1cnccc1C

0.574

View
CS(=O)(=O)CCC(=O)Nc1ccncc1F

0.571

View
CCCSCC(=O)Nc1cnccc1C

0.571

View
Cc1ccncc1NC(=O)CCC1(C)N=N1

0.571

View
Cc1ccncc1NC(=O)CCC(C)(C)O

0.571

View
COc1ccncc1NC(=O)CCSCCC(=O)Nc1cnccc1OC

0.571

View
CCSCCC(=O)Nc1ccncc1C

0.571

View
CS(=O)(=O)CCC(=O)Nc1cnccc1O

0.571

View
CCOC(=O)c1ccc(NC(=O)CSCCC(=O)Nc2cnccc2C)cc1

0.569

View
CSc1ccccc1NC(=O)CCSCCS(C)(=O)=O

0.569

View
Cc1ccc(NC(=O)CCSCCS(C)(=O)=O)cc1F

0.569

View
CC(=O)Nc1ccncc1NC(=O)CCCS(C)(=O)=O

0.569

View
Cc1ccncc1NC(=O)CCCSC(C)(C)C

0.569

View
CCCCSCCC(=O)Nc1ccncc1C

0.569

View
Cc1ccncc1NC(=O)N(C)CCS(C)(=O)=O

0.569

View
Cc1ccncc1NC(=O)NCCCS(C)(=O)=O

0.569

View
Cc1ccncc1NC(=O)CCSc1ccccc1Cl

0.566

View
COc1ccc(SCCC(=O)Nc2cnccc2C)cc1

0.566

View
Cc1ccncc1NC(=O)CCSc1ccccc1Br

0.566

View
Cc1ccncc1NC(=O)CCS(=O)(=O)C1CCCC1

0.566

View
Cc1cc([N+](=O)[O-])ccc1NC(=O)CCSCCS(C)(=O)=O

0.564

View
CS(=O)(=O)CCSCCC(=O)Nc1ccc(F)cc1

0.562

View
CCCCCC(=O)Nc1cnccc1C

0.562

View
Cc1ccncc1NC(=O)CCC(C)C

0.562

View
CC(=O)CCCC(=O)Nc1cnccc1C

0.562

View
COCCC(=O)Nc1cnccc1C

0.562

View
CCSCC(=O)Nc1cnccc1C

0.562

View
Cc1ccncc1NC(=O)CCc1ccncc1

0.562

View
CCNC(=O)CCC(=O)Nc1cnccc1C

0.562

View
Cc1ccncc1NC(=O)CCC(C)(C)C

0.562

View
C=C(C)CCC(=O)Nc1cnccc1C

0.562

View
CNC(=O)CCCCC(=O)Nc1cnccc1C

0.562

View
CNC(=O)CCCC(=O)Nc1cnccc1C

0.562

View
Cc1ccncc1NC(=O)CCCN

0.562

View
Cc1ccc(NC(=O)CSCC(=O)Nc2cnccc2C)cc1

0.560

View
Cc1ccncc1NC(=O)CCCC(F)(F)F

0.560

View
Cc1ccncc1NC(=O)CN(C)S(C)(=O)=O

0.560

View
Cc1ccncc1NC(=O)CSCc1ccncc1

0.560

View
CCCS(=O)(=O)CC(=O)Nc1cnccc1C

0.560

View
CCC(C)CCC(=O)Nc1cnccc1C

0.560

View
Cc1ccncc1NC(=O)CCc1cnccn1

0.560

View
Cc1ccncc1NC(=O)CCCC(=O)C(C)(C)C

0.560

View
Cc1ccncc1NC(=O)CSCCN

0.560

View

C(NC1=C(C)C=CN=C1)(=O)CCSC

0.786

View
C(NC1=C(C)C=CN=C1)(=O)CC

0.707

View


Discussion: