Molecule Details

SAD-SAT-689b7d5a-10 View Submission
CSCC[C@H](NC(=O)Nc1cccnc1)C(=O)N(C)C
Molecular Properties
SMILES:
CSCC[C@H](NC(=O)Nc1cccnc1)C(=O)N(C)C
MW: 296.13
Fraction sp3: 0.46
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 74.33
cLogP: 1.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2147706956

Long aliphatic chain

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.435

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CCCc1ccc(C(NC(=O)Nc2cccnc2)C(C)C)cc1

SAD-SAT-689b7d5a-6
0.418

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.400

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.397

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.394

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.389

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.385

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.384

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.381

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.380

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.380

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.377

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.375

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.375

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.375

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Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.375

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.375

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.375

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.375

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.375

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.375

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.372

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.371

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.369

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CC(C)(C)C(CN1CCc2ccccc2C1)NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-2
0.367

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.366

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CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.366

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.365

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.365

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NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cccnc1

CHA-KIN-45d1307a-1
0.364

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COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.364

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.360

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.360

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.360

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.360

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.357

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.356

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.356

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.356

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.355

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.353

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.353

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CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.353

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.353

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.351

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.351

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.351

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.350

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.349

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.347

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.346

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.346

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.346

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.346

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.342

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.342

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.342

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.342

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.342

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.342

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CC(C)(C)c1cc(N)cc(NC(=O)Nc2cccnc2)c1

SAD-SAT-689b7d5a-3
0.342

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COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.342

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.341

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.341

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.338

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.338

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.338

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.338

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.338

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.338

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NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.338

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.338

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NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28
0.337

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CC(=O)Nc1ccc(SCCCC(=O)Nc2cccnc2)nn1

MAR-TRE-3e4e6814-28
0.337

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O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6
0.337

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.333

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.333

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.333

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.333

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.333

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.333

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.333

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.330

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.330

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.330

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CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6
0.330

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O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.330

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.329

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Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.329

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.329

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.329

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.329

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.329

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.329

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.329

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.329

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.329

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.329

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.329

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.329

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Discussion:

Contributor: Sadit Joarder, SATEC - Fri, 05 Jun 2020 02:03:14 +0000