Molecule Details

MAR-TRE-1c920f6f-75 View Submission
N#Cc1ccc(NC(=O)CSc2ccccn2)cc1
Molecular Properties
SMILES:
N#Cc1ccc(NC(=O)CSc2ccccn2)cc1
MW: 269.06
Fraction sp3: 0.07
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 65.78
cLogP: 2.68
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6397325998
MolPort: MolPort-001-668-000

Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.537

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.536

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.507

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.500

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.500

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.493

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.493

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.480

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.475

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.472

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.451

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.413

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.410

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.408

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.405

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.400

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.388

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.386

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.382

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

ANN-UNI-26382800-3
0.377

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

JOH-UNK-14e6adc5-2
0.377

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.372

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.370

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.370

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.369

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COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.356

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.349

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.346

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.345

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.341

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.341

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CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.341

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.337

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.333

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.333

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.329

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.329

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.329

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.329

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.329

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.329

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.326

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CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-6c5ef77a-12
0.326

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.326

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.326

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CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-27
0.326

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.326

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.325

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.325

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.325

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.325

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.324

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.323

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.322

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O=C(CSc1ccccn1)N(c1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-44
0.321

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-16
0.321

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.321

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NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9
0.321

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.321

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.321

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

NJA-MAN-b8640440-48
0.321

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.321

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.319

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.319

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.319

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O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-2
0.318

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O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.318

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CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-7
0.318

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CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8
0.318

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.318

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NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-10
0.318

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O=C(CSc1ccccn1)N(c1cc[nH]c(=O)n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-61
0.315

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O=C(CSc1ccccn1)N(c1cc[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-1
0.315

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.314

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.314

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

MAR-TRE-14ce9fd6-78
0.314

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O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-11
0.314

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnc1

NJA-MAN-00c90aa2-30
0.314

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.314

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.314

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O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.313

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.313

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.313

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.313

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.313

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.313

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CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.313

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.313

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CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-24
0.310

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O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14
0.310

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.310

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NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-40
0.310

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.310

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O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.310

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.310

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.310

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.310

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CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.310

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O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.310

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.309

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000