Molecule Details

MAK-UNK-95198336-14 View Submission
CS(=O)(=O)CCC#N
Molecular Properties
SMILES:
CS(=O)(=O)CCC#N
MW: 133.02
Fraction sp3: 0.75
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 57.93
cLogP: -0.06
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-332757
Enamine SCR: Z608063222
Mcule: MCULE-8533596798
MolPort: MolPort-008-545-498

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

LON-WEI-8f408cad-3

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

MAK-UNK-95198336-15
0.500

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

MAR-TRE-0fda4e82-50
0.342

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

SAD-SAT-edc8a235-9
0.320

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

MAR-TRE-14ce9fd6-94
0.310

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

MAR-TRE-1c920f6f-72
0.308

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

MAR-TRE-1c920f6f-80
0.308

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

ABI-SAT-e641dd33-1
0.308

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

MAR-TRE-0fda4e82-55
0.286

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

ABI-SAT-e641dd33-3
0.276

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

MAR-TRE-6c5ef77a-44
0.273

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CC#N

MAK-UNK-4b073b5c-7
0.263

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

MAK-UNK-95198336-13
0.258

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

MAK-UNK-95198336-17
0.258

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

ABI-SAT-3cb25904-5
0.258

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

MAR-TRE-6c5ef77a-6
0.258

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

ABI-SAT-3cb25904-2
0.256

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

MAK-UNK-95198336-12
0.242

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N#CCF

ABI-SAT-2adc218e-7
0.227

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.222

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.222

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.222

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

MAR-TRE-14ce9fd6-98
0.220

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

MAR-TRE-a3327163-57
0.216

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

MAR-TRE-1c920f6f-71
0.209

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

ABI-SAT-128a7dc3-7
0.205

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

MAR-TRE-0fda4e82-41
0.205

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

MAR-TRE-6c5ef77a-62
0.205

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

ABI-SAT-ddc50085-3
0.200

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.200

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

MAR-TRE-a3327163-68
0.196

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

MAR-UNI-9d4da90d-2
0.196

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

ABI-SAT-ddc50085-4
0.196

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.195

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.195

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.192

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

ABI-SAT-37d087dc-1
0.190

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

MAR-TRE-14ce9fd6-26
0.188

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

ABI-SAT-e641dd33-2
0.188

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

ABI-SAT-897caeb8-4
0.182

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

MAR-TRE-6c5ef77a-61
0.182

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

MAR-TRE-0fda4e82-51
0.180

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

WIL-NOV-649f4ed0-4
0.180

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

IND-SYN-aa221fbf-1
0.178

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

IND-SYN-2c708b29-5
0.178

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

DRV-UNK-7620afc8-1
0.178

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.175

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

MAR-TRE-1c920f6f-89
0.175

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.174

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.173

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CS(=O)(=O)CCN(C(=O)CCl)c1ccc(CO)cc1

THO-SYG-98fc3427-3
0.173

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

MAK-UNK-53da93bf-4
0.171

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

MAR-TRE-1c920f6f-28
0.170

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.167

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

MAR-TRE-0fda4e82-80
0.167

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

MAK-UNK-be3f299e-4
0.167

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Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.167

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.167

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

MAR-TRE-6c5ef77a-91
0.167

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

ANT-DIA-b7f58f21-8
0.164

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

ROB-UNI-b2e39629-1
0.164

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.163

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

MAR-TRE-0fda4e82-48
0.163

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.161

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

PET-SGC-90aed325-1
0.161

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

BEN-DND-362d364a-6
0.161

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

VIJ-CYC-1a381570-12
0.160

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.160

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.158

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.158

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.158

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.158

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.157

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.157

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.156

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.155

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.155

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.154

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

MAR-TRE-14ce9fd6-99
0.154

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

ABI-SAT-e641dd33-5
0.154

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.154

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

MAR-TRE-0fda4e82-97
0.152

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

MAR-TRE-0fda4e82-74
0.152

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.152

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.151

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.150

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.150

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

MAR-TRE-6c5ef77a-34
0.149

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.149

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.148

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.147

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

MAR-TRE-0fda4e82-66
0.146

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

MAR-TRE-6c5ef77a-76
0.146

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

AAR-POS-0daf6b7e-39
0.146

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.146

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.145

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

SAD-SAT-89668ff1-8
0.145

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.145

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N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O

LOR-NOR-30067bb9-16
0.145

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

ROB-UNI-b2e39629-3
0.143

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

MAR-TRE-6c5ef77a-69
0.143

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Discussion:

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