Molecule Details

MAR-TRE-a3327163-15 View Submission
N#Cc1cccnc1SCC(=O)Nc1nccs1
Molecular Properties
SMILES:
N#Cc1cccnc1SCC(=O)Nc1nccs1
MW: 276.01
Fraction sp3: 0.09
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 78.67
cLogP: 2.14
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6464338343
MolPort: MolPort-002-314-606

aminothiazole

Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.667

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.657

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.652

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.648

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.608

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.603

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.586

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

MAR-TRE-1c920f6f-47
0.586

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

MAR-TRE-6c5ef77a-66
0.577

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

MAR-TRE-0fda4e82-47
0.568

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.562

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

MAR-TRE-14ce9fd6-43
0.554

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

MAR-TRE-6c5ef77a-46
0.554

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

MAR-TRE-6c5ef77a-67
0.554

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

MAR-TRE-0fda4e82-76
0.547

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

MAR-TRE-14ce9fd6-27
0.547

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

MAR-TRE-1c920f6f-44
0.547

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.545

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.539

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

MAR-TRE-6c5ef77a-64
0.539

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.534

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.534

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

MAR-TRE-1c920f6f-26
0.532

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.532

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

MAR-TRE-1c920f6f-30
0.526

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

MAR-TRE-14ce9fd6-37
0.526

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

MAR-TRE-6c5ef77a-51
0.526

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

MAR-TRE-0fda4e82-29
0.526

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.526

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.526

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.520

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

MAR-TRE-6c5ef77a-58
0.519

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

MAR-TRE-0fda4e82-72
0.519

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.507

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.482

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.482

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.474

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.447

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.405

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.392

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.391

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.388

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.375

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.361

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.341

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O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1

MAR-TRE-fd17a9b8-84
0.333

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.333

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O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.330

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.326

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

MAR-TRE-1c920f6f-100
0.307

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

MAR-TRE-1c920f6f-20
0.303

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.303

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.302

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.299

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CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.298

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.298

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

MAR-TRE-a3327163-88
0.292

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.292

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.291

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COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.290

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.289

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.289

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

MAR-TRE-a3327163-82
0.289

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N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1

MAR-TRE-74c6519b-44
0.283

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

MAR-TRE-1c920f6f-95
0.283

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2

MAR-TRE-0fda4e82-20
0.283

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

MAR-TRE-a3327163-71
0.281

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.280

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

MAR-TRE-14ce9fd6-36
0.278

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.278

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.277

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.271

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

MAR-TRE-a3327163-42
0.271

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.270

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.269

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.268

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

MAR-TRE-0fda4e82-38
0.268

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.267

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

MAR-TRE-0fda4e82-31
0.266

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.266

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O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1

KEI-TRE-d5e2018a-51
0.265

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.263

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.263

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1

MAR-TRE-2fd8122f-34
0.261

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.261

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Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.259

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N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.258

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.258

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.257

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

MAR-TRE-a3327163-53
0.256

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.253

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.253

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

MAR-TRE-6c5ef77a-74
0.253

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.253

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

MAR-TRE-1c920f6f-19
0.250

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.250

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.250

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.250

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.250

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.250

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000