Molecule Details

ABI-SAT-3cb25904-2 View Submission
CS(=O)(=O)CC1CCC(C#N)C1
Molecular Properties
SMILES:
CS(=O)(=O)CC1CCC(C#N)C1
MW: 187.07
Fraction sp3: 0.88
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 57.93
cLogP: 0.97
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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

MAK-UNK-95198336-12
0.350

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N#CC1CC1

MAK-UNK-95198336-1
0.312

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

MAK-UNK-95198336-13
0.300

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

MAK-UNK-95198336-15
0.278

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

ABI-SAT-128a7dc3-7
0.277

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.270

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

ABI-SAT-ddc50085-3
0.264

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.257

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

MAK-UNK-95198336-14
0.256

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

ABI-SAT-3cb25904-5
0.238

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.234

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

MAK-UNK-6c8f5f75-1
0.220

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.220

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.216

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.216

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

MAK-UNK-95198336-17
0.209

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.208

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

SAD-SAT-edc8a235-7
0.208

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

ABI-SAT-e641dd33-1
0.205

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

MAK-UNK-95198336-9
0.204

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

MAK-UNK-be3f299e-5
0.203

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.200

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

MAK-UNK-6c8f5f75-2
0.193

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

ABI-SAT-e641dd33-3
0.190

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.190

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.190

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

SAD-SAT-cefd50cc-6
0.190

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.189

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.189

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.186

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.184

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

MAR-TRE-14ce9fd6-99
0.184

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

ABI-SAT-e641dd33-5
0.184

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.182

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

ABI-SAT-128a7dc3-9
0.182

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

SAD-SAT-6b5a89f0-5
0.182

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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
0.181

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.180

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

SAD-SAT-edc8a235-9
0.179

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

MAR-TRE-6c5ef77a-34
0.175

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

MAR-UNI-9d4da90d-2
0.175

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.175

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

SAD-SAT-89668ff1-4
0.171

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

VIK-SYN-bf9c9ac8-4
0.169

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.169

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

SAD-SAT-89668ff1-8
0.169

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

ABI-SAT-37d087dc-1
0.167

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

MAR-TRE-14ce9fd6-98
0.167

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

ABI-SAT-2adc218e-10
0.167

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

SAD-SAT-89668ff1-7
0.165

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

VIJ-CYC-1a381570-12
0.164

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

MAR-TRE-0fda4e82-50
0.164

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.163

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.162

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.162

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

WIL-NOV-649f4ed0-4
0.161

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.161

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.161

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

MAR-TRE-1c920f6f-71
0.161

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

SAD-SAT-6b5a89f0-7
0.161

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.159

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.159

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

ABI-SAT-3cb25904-4
0.159

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

VIK-SYN-9a3d118a-5
0.159

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

MAR-TRE-0fda4e82-41
0.158

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

DRV-UNK-7620afc8-1
0.158

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CCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-45
0.158

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.157

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.157

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.157

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N#CC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-139368ae-4
0.156

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.156

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

MAR-TRE-a3327163-19
0.156

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

SAD-SAT-89668ff1-6
0.156

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1

MIC-UNK-2744a8e2-1
0.156

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.156

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.155

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.155

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

HAR-NEW-e34cb1ae-4
0.155

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

SAD-SAT-89668ff1-9
0.154

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.154

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N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cnccc2C2CC2)C1

ALP-POS-d054b76b-7
0.153

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

MAR-TRE-14ce9fd6-94
0.153

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

ABI-SAT-2adc218e-5
0.152

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N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-3
0.151

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

ABI-SAT-27442b71-2
0.151

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

MAK-UNK-95198336-10
0.151

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N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-5
0.150

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.150

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.150

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.150

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.150

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COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-bf000c24-1
0.149

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

ASH-UNK-e28bb067-9
0.148

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COCc1ncc(NS(=O)(=O)c2ccc(C3(C#N)CC3)cc2)c(C)n1

VIJ-CYC-1a381570-2
0.148

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COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.148

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C=CC(=O)N1CCN(S(=O)(=O)CC)CC1

AHN-SAT-02ef6d10-7
0.148

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CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.148

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

MAR-TRE-14ce9fd6-26
0.148

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

DRR-IMP-11d47bff-1
0.148

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 20:31:10 +0000