Molecule Details

MAK-UNK-95198336-12 View Submission
CS(=O)(=O)C1CC(C#N)C1
Molecular Properties
SMILES:
CS(=O)(=O)C1CC(C#N)C1
MW: 159.04
Fraction sp3: 0.83
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 0.33
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-93177805

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

LON-WEI-8f408cad-3

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

MAK-UNK-95198336-13
0.419

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.393

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

ABI-SAT-3cb25904-2
0.350

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

ABI-SAT-ddc50085-3
0.341

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

ABI-SAT-128a7dc3-7
0.333

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

ABI-SAT-3cb25904-5
0.333

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.321

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N#CC1CC1

MAK-UNK-95198336-1
0.308

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.286

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.276

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.267

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

ABI-SAT-e641dd33-1
0.258

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

MAK-UNK-95198336-17
0.257

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.243

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

MAK-UNK-95198336-14
0.242

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.241

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.241

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

ABI-SAT-e641dd33-3
0.235

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.235

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.235

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.235

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.233

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

ABI-SAT-e641dd33-5
0.220

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.220

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.214

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.207

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

MAK-UNK-6c8f5f75-1
0.205

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.200

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

ABI-SAT-e641dd33-2
0.194

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.194

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.191

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.190

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.189

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.188

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.188

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.188

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

SAD-SAT-edc8a235-9
0.188

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

ABI-SAT-2adc218e-5
0.184

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

DRV-UNK-7620afc8-1
0.184

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N#CC1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

MAT-POS-4223bc15-10
0.183

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.182

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.176

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.174

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.171

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

ABI-SAT-37d087dc-1
0.170

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.169

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N#CC12CC1C2

MAK-UNK-95198336-2
0.167

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.167

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

MAR-TRE-0fda4e82-50
0.167

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

MAR-TRE-1c920f6f-72
0.167

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

MAR-TRE-1c920f6f-80
0.167

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.163

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.163

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.163

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

MAR-TRE-14ce9fd6-99
0.163

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.162

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.162

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.161

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Cc1ccnc(C)c1NC(=O)C1CC2CC2C1

MAT-POS-590ac91e-20
0.161

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

IND-SYN-2c708b29-5
0.160

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

IND-SYN-aa221fbf-1
0.160

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CC#N

MAK-UNK-4b073b5c-7
0.160

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.159

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.158

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

ABI-SAT-2adc218e-9
0.158

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.157

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.157

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.156

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.155

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.155

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.155

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

MAR-TRE-14ce9fd6-94
0.154

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

ABI-SAT-ddc50085-4
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
0.153

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.152

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.152

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N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1

SAD-SAT-89668ff1-7
0.151

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.149

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.148

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CC(O)N1CCN(C2=C(C#N)C(F)=C(Cl)CC2C(O)S(N)(=O)=O)CC1C

JON-UIO-f971c856-5
0.147

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.147

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.146

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

MAR-TRE-14ce9fd6-98
0.146

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C#CCN1CCN(S(=O)(=O)C=C)CC1

TOB-UNK-c2aba166-3
0.146

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.145

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.145

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

MAR-TRE-a3327163-68
0.143

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Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

HAR-NEW-e34cb1ae-4
0.143

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

WIL-NOV-649f4ed0-4
0.143

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.143

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CS(=O)(=O)C1CCc2c(Cl)cccc2C1N

JON-UNI-4b544d07-3
0.143

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.141

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.141

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.140

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

MAR-TRE-1c920f6f-71
0.140

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

ABI-SAT-128a7dc3-6
0.140

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.140

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.140

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.139

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.139

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Discussion:

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