Molecule Details

MAK-UNK-372b0df5-2 View Submission
Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O
MW: 345.446
Fraction sp3: 0.46
HBA: 6
HBD: 2
Rotatable Bonds: 9
TPSA: 105.23
cLogP: 0.56852
Covalent Warhead: ✔️
Covalent Fragment: ✗

aldehyde

Aliphatic long chain

Filter38_aldehyde

aldehyde

Long aliphatic chain

formate_formide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

MAK-UNK-372b0df5-3
0.623

View
Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.493

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.493

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.493

View
Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.453

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.448

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.436

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

MAT-POS-590ac91e-11
0.431

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.430

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.430

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.430

View
Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.429

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.429

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

GAB-REV-70cc3ca5-3
0.427

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.427

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.427

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

WIL-WAB-6ef46ddb-1
0.424

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

PET-SGC-d5b502b1-1
0.424

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

GAB-REV-70cc3ca5-20
0.423

View
Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.423

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.421

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.421

View
Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.421

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.421

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.420

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.419

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.419

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

EDJ-MED-c9f55a56-1
0.416

View
Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.416

View
C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.412

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.407

View
Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.407

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.405

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.405

View
Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.405

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.403

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.403

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.403

View
Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.403

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.403

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

PET-SGC-83d43576-1
0.402

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.400

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.400

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.400

View
Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.398

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.397

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

PET-SGC-d0fd10df-1
0.396

View
Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.395

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.395

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.395

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

EDJ-MED-e58735b6-3
0.393

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.392

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.392

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.392

View
Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.392

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

MAT-POS-590ac91e-15
0.392

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

EDJ-MED-3c65e9ce-1
0.392

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

BEN-DND-93268d01-8
0.392

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

RAL-THA-6b94ceba-12
0.391

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

WIL-MOD-03b86a88-5
0.391

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

NIR-THE-b7e8e081-1
0.390

View
COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.390

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.388

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.388

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.388

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.388

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

BEN-DND-93268d01-13
0.388

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

ANN-UNI-98d2bf15-2
0.386

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

BEN-DND-6de5dfa0-7
0.386

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

BEN-DND-09b88bf4-6
0.386

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

GAB-REV-70cc3ca5-21
0.385

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

RAL-THA-6b94ceba-13
0.384

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.383

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.383

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.383

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

NAU-LAT-0543f7f2-6
0.382

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.381

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

CHR-SOS-e960e883-6
0.380

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

RAL-THA-6b94ceba-15
0.379

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.376

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

RAL-THA-6b94ceba-6
0.376

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

RAL-THA-6b94ceba-14
0.375

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

RAL-THA-6b94ceba-16
0.375

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

MAK-UNK-372b0df5-1
0.375

View
Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21

BAR-COM-0f94fc3d-18
0.375

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

GAB-REV-70cc3ca5-15
0.375

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

BEN-DND-6de5dfa0-1
0.373

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.373

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

BEN-DND-09b88bf4-2
0.373

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.373

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.373

View
Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.373

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

BEN-DND-03406596-7
0.373

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.372

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.372

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

DRE-WAB-eb790b7a-1
0.372

View
Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.372

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.372

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

PED-UNI-292b67d6-1
0.372

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

NAU-LAT-0543f7f2-7
0.371

View

Discussion:

Contributor: Maksym Voznyy - Sat, 28 Mar 2020 03:19:44 +0000