Molecule Details

MAK-UNK-95198336-17 View Submission
CS(=O)(=O)C1=C(C#N)C1
Molecular Properties
SMILES:
CS(=O)(=O)C1=C(C#N)C1
MW: 143.0
Fraction sp3: 0.4
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 0.21
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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

ABI-SAT-128a7dc3-7
0.351

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

MAK-UNK-95198336-15
0.286

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

ABI-SAT-e641dd33-1
0.276

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

MAK-UNK-95198336-13
0.273

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

MAK-UNK-95198336-14
0.258

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

MAK-UNK-95198336-12
0.257

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

ABI-SAT-e641dd33-3
0.250

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

IND-SYN-aa221fbf-1
0.244

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

DRV-UNK-7620afc8-1
0.244

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

IND-SYN-2c708b29-5
0.244

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

SAD-SAT-edc8a235-9
0.241

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

ABI-SAT-3cb25904-5
0.235

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

ABI-SAT-ddc50085-4
0.234

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

ABI-SAT-128a7dc3-6
0.222

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.219

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.212

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

ABI-SAT-3cb25904-2
0.209

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.207

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.200

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.200

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.200

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

ABI-SAT-ddc50085-3
0.188

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

MAR-UNI-9d4da90d-2
0.185

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.183

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

ABI-SAT-37d087dc-1
0.178

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.176

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

SCO-VAN-260d9628-4
0.176

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

ANT-DIA-b7f58f21-8
0.175

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

ROB-UNI-b2e39629-1
0.175

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CC#N

MAK-UNK-4b073b5c-7
0.174

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

BEN-DND-362d364a-6
0.172

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

PET-SGC-90aed325-1
0.172

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

ABI-SAT-e641dd33-2
0.171

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.171

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.171

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

ABI-SAT-e641dd33-5
0.171

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.171

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.171

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

ABI-SAT-897caeb8-4
0.170

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.170

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.170

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

MAR-TRE-1c920f6f-71
0.170

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

MAR-TRE-0fda4e82-41
0.167

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.167

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.167

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

PET-SGC-0ecb2cfe-1
0.164

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Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.164

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.164

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.163

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

MAR-TRE-0fda4e82-55
0.163

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.162

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.162

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

IND-SYN-6c8299e8-11
0.161

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

IND-SYN-64980207-1
0.161

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CS(=O)(=O)C1=NC=C(c2ccc(C(N)=O)cc2)CN1

ABI-SAT-27442b71-3
0.161

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

MAR-TRE-14ce9fd6-94
0.160

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

ABI-SAT-27442b71-2
0.159

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.158

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

SAD-SAT-89668ff1-8
0.158

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.158

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.158

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.158

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.158

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.157

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.157

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COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1

WIL-LEE-364b6ea8-17
0.157

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.157

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

MAR-TRE-6c5ef77a-44
0.157

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.157

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.156

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.156

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.156

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

PET-SGC-6062269a-1
0.155

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.154

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

ROB-UNI-b2e39629-3
0.154

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

MAR-TRE-14ce9fd6-26
0.154

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.153

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.153

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

MAR-TRE-14ce9fd6-98
0.152

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CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.152

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.151

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

VIJ-CYC-1a381570-12
0.151

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N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.151

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.151

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.151

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.151

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.150

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.150

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.150

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.150

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.150

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.149

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

MAR-TRE-1c920f6f-72
0.149

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

MAR-TRE-0fda4e82-50
0.149

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

MAR-TRE-1c920f6f-80
0.149

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.148

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.148

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

WIL-NOV-649f4ed0-4
0.148

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.148

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.148

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Discussion:

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