Molecule Details

ABI-SAT-128a7dc3-7 View Submission
CS(=O)(=O)C1=C(Cl)CC(C#N)C1
Molecular Properties
SMILES:
CS(=O)(=O)C1=C(Cl)CC(C#N)C1
MW: 205.0
Fraction sp3: 0.57
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 1.41
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAK-UNK-95198336-17
0.351

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

MAK-UNK-95198336-12
0.333

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

MAK-UNK-95198336-13
0.282

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

ABI-SAT-3cb25904-2
0.277

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.268

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

ABI-SAT-e641dd33-1
0.250

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N#CC1CC1

MAK-UNK-95198336-1
0.250

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

ABI-SAT-3cb25904-5
0.250

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.250

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.235

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

ABI-SAT-128a7dc3-6
0.235

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

ABI-SAT-e641dd33-3
0.231

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.229

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

MAK-UNK-95198336-15
0.222

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

MAK-UNK-95198336-9
0.213

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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
0.211

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

DRV-UNK-7620afc8-1
0.208

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

MAK-UNK-95198336-14
0.205

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

MAK-UNK-6c8f5f75-1
0.204

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

ABI-SAT-ddc50085-3
0.204

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.194

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.194

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

SAD-SAT-edc8a235-7
0.192

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

MAR-TRE-1c920f6f-72
0.192

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

ABI-SAT-e641dd33-5
0.191

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.191

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.189

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

MAR-TRE-1c920f6f-71
0.189

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.188

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

IND-SYN-2c708b29-5
0.185

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

IND-SYN-aa221fbf-1
0.185

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.180

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.180

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

ABI-SAT-27442b71-2
0.180

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

MAK-UNK-6c8f5f75-2
0.179

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

ABI-SAT-ddc50085-4
0.179

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N#CC1(CS(=O)(=O)NC2Cc3cnccc3NC2=O)CC1

NEE-PAC-882c416c-1
0.176

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

SAD-SAT-89668ff1-4
0.176

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

SAD-SAT-89668ff1-6
0.176

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

SAD-SAT-89668ff1-8
0.175

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CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1

ABI-SAT-4d06482b-3
0.171

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N#CC12CC1C2

MAK-UNK-95198336-2
0.171

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.171

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.171

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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
0.171

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.171

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.171

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.171

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.167

View
N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.167

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

ABI-SAT-e641dd33-2
0.167

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1
0.167

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Cc1cc(C)cc(CS(=O)(=O)N[C@@]23COC[C@@H]2C3)c1

JAG-UCB-a3ef7265-6
0.167

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.167

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.167

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO

CLI-TLC-e39570bf-1
0.167

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

JON-UNI-4b544d07-3
0.167

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

SAD-SAT-6b5a89f0-5
0.167

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CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.164

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-5
0.163

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.162

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

MAR-TRE-0fda4e82-55
0.161

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

ABI-SAT-e641dd33-4
0.161

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

MAT-POS-4223bc15-10
0.160

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.159

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

ABI-SAT-2adc218e-5
0.159

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

MAR-TRE-6c5ef77a-42
0.159

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CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-4
0.158

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CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-8
0.158

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

MAR-TRE-1c920f6f-28
0.158

View
CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.158

View
CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.158

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

SAD-SAT-edc8a235-9
0.158

View
N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.158

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-15
0.157

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

MAK-UNK-6ca90168-17
0.157

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

MAK-UNK-95198336-10
0.157

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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
0.157

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N#CC1CN(S(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc32)C1

ALP-POS-d054b76b-3
0.156

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CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48
0.156

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

MAR-TRE-6c5ef77a-44
0.155

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.155

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-2
0.155

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

ASH-UNK-e28bb067-9
0.154

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.154

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

ALP-POS-d054b76b-5
0.153

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-3
0.153

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CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-7
0.153

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.153

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

MAR-TRE-0fda4e82-48
0.153

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-1981ceba-4
0.152

View
N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3cc[nH]c23)C1

ALP-POS-d054b76b-6
0.152

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-4
0.152

View
CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.152

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-1
0.152

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

MAR-TRE-14ce9fd6-98
0.151

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

ABI-SAT-37d087dc-1
0.151

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.151

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.150

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

VIJ-CYC-1a381570-12
0.150

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000