Molecule Details

MAK-UNK-95198336-15 View Submission
CS(=O)(=O)CC#N
Molecular Properties
SMILES:
CS(=O)(=O)CC#N
MW: 119.0
Fraction sp3: 0.67
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: -0.45
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-16459
Enamine SCR: Z55928823
Mcule: MCULE-8861900036
MolPort: MolPort-000-157-515

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.500

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.500

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.348

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CS(=O)(=O)C(C#N)C(F)(F)F

ABI-SAT-e641dd33-3
0.308

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.286

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.286

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.286

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.278

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.270

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.267

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N#CCF

ABI-SAT-2adc218e-7
0.263

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.250

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.250

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.244

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CC#N

MAK-UNK-4b073b5c-7
0.235

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.234

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N#CCCS(=O)(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-50
0.231

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.225

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.222

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.220

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.217

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.209

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N#CC(C(F)(F)F)S(N)(=O)=O

ABI-SAT-e641dd33-2
0.207

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.204

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.200

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.200

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.200

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N#CCCS(=O)(=O)c1ccc(Br)cc1

MAR-TRE-1c920f6f-80
0.200

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N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.200

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.191

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.190

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.190

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.190

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.190

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.189

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.186

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.185

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.182

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.182

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.182

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.179

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.179

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.178

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.178

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.175

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.174

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.174

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.173

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.173

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.172

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.171

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.170

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.170

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.170

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.170

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

MAR-TRE-14ce9fd6-78
0.167

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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CS(=O)(=O)C1=C(Cl)CC(CCN)=C1

ABI-SAT-128a7dc3-6
0.167

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.167

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.167

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

MAR-TRE-14ce9fd6-59
0.167

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.167

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.167

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.167

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.163

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.163

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.161

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.160

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.160

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.160

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.159

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.158

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.158

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

MAR-TRE-a3327163-40
0.157

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.156

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.156

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

MAR-TRE-a3327163-24
0.156

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.156

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.156

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.154

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.154

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.154

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.154

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.154

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.154

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.152

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

MAR-TRE-a3327163-37
0.152

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.152

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CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-bf9c9ac8-4
0.152

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.152

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CC(C)=CCCS(N)(=O)=O

MAK-UNK-53da93bf-4
0.152

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.151

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.151

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.150

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.150

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.150

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.150

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CS(#N)=O

MAK-UNK-95198336-16
0.150

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.150

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CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.150

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Discussion:

Contributor: Maksym Voznyy - Thu, 21 May 2020 23:43:53 +0000