Molecule Details

ABI-SAT-e641dd33-1 View Submission
CC(C#N)S(C)(=O)=O
Molecular Properties
SMILES:
CC(C#N)S(C)(=O)=O
MW: 133.02
Fraction sp3: 0.75
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: -0.06
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-140818
Enamine SCR: Z844646608
Mcule: MCULE-3054356746
MolPort: MolPort-014-177-109

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

ABI-SAT-e641dd33-3
0.458

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.350

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

MAK-UNK-95198336-15
0.348

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

ABI-SAT-e641dd33-2
0.333

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

MAK-UNK-95198336-14
0.308

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.292

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

SAD-SAT-edc8a235-9
0.292

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

MAK-UNK-95198336-13
0.276

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

MAK-UNK-95198336-17
0.276

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

ABI-SAT-3cb25904-5
0.276

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

ASH-UNK-e28bb067-2
0.269

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

MAK-UNK-95198336-12
0.258

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

ABI-SAT-128a7dc3-7
0.250

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

SAD-SAT-89668ff1-8
0.245

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

VIJ-CYC-1a381570-12
0.244

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

ABI-SAT-e641dd33-5
0.229

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CC#N

MAK-UNK-4b073b5c-7
0.222

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

ABI-SAT-3cb25904-2
0.205

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.194

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.192

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.192

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

ABI-SAT-2adc218e-5
0.188

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

IND-SYN-2c708b29-5
0.186

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

IND-SYN-aa221fbf-1
0.186

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

DRV-UNK-7620afc8-1
0.186

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

ABI-SAT-e641dd33-4
0.182

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.182

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

ABI-SAT-ddc50085-3
0.182

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

MAR-UNI-9d4da90d-2
0.180

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.179

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

ABI-SAT-ddc50085-4
0.178

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

MAR-TRE-0fda4e82-80
0.174

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.174

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.173

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.172

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CCNCC(O)S(N)(=O)=O

MAK-UNK-53da93bf-1
0.171

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

MAR-TRE-0fda4e82-50
0.167

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.167

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.167

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N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.167

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.163

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

WIL-NOV-649f4ed0-4
0.163

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.163

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

MAR-TRE-1c920f6f-71
0.163

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

ABI-SAT-128a7dc3-6
0.163

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

WIL-NOV-649f4ed0-6
0.160

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.159

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

MAR-TRE-0fda4e82-41
0.159

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N#CCl

MAK-UNK-4b073b5c-9
0.158

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.156

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

ABI-SAT-2adc218e-9
0.156

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.154

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

JOH-UNI-c7afdb96-11
0.154

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.154

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.154

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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
0.153

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

MAR-TRE-14ce9fd6-94
0.152

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Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.152

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.152

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

MAR-TRE-6c5ef77a-69
0.149

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.149

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.148

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.148

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

ANT-DIA-b7f58f21-8
0.148

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CC(C#N)S(=O)(=O)Nc1ccnc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)c1

MAK-UNK-c74072e5-6
0.148

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

PET-SGC-6062269a-1
0.148

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

ROB-UNI-b2e39629-1
0.148

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.147

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

MAK-UNK-53da93bf-4
0.147

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

MAR-TRE-6c5ef77a-52
0.146

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

MAR-TRE-1c920f6f-59
0.146

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

MAR-TRE-14ce9fd6-26
0.146

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

BEN-DND-362d364a-6
0.145

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

PET-SGC-90aed325-1
0.145

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.145

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.145

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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
0.145

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

JOH-MSK-1fa17de7-1
0.143

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CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.143

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

MAR-TRE-14ce9fd6-4
0.143

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

MAK-UNK-be3f299e-5
0.143

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

MAR-TRE-d3c2bf0e-35
0.143

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CS(#N)=O

MAK-UNK-95198336-16
0.143

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.143

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

ABI-SAT-37d087dc-1
0.143

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

UNK-CYC-68f84b31-26
0.141

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.140

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

MAR-TRE-a3327163-68
0.140

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.140

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.140

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.140

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.140

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.140

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.140

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

MAR-TRE-1c920f6f-80
0.140

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

YOI-UNK-15f562e8-4
0.140

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

MAR-TRE-1c920f6f-72
0.140

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

VIK-SYN-bf9c9ac8-1
0.140

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

LIZ-THE-6efed59f-3
0.139

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.137

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Discussion:

Contributor: Abintha, SATEC - Tue, 26 May 2020 16:13:55 +0000