Molecule Details

MAK-UNK-95198336-16 View Submission
CS(#N)=O
Molecular Properties
SMILES:
CS(#N)=O
MW: 76.99
Fraction sp3: 1.0
HBA: 2
HBD: 0
Rotatable Bonds: 0
TPSA: 40.86
cLogP: -0.16
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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CC#N

MAK-UNK-4b073b5c-7
0.167

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

MAK-UNK-95198336-15
0.150

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

ABI-SAT-e641dd33-1
0.143

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

MAK-UNK-95198336-14
0.130

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.130

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

ABI-SAT-e641dd33-3
0.125

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N#CC1CC1

MAK-UNK-95198336-1
0.118

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CN1C(=O)N(C)C1=O

MAK-UNK-4b073b5c-10
0.118

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.118

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

ABI-SAT-3cb25904-5
0.115

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

MAK-UNK-95198336-13
0.115

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

MAK-UNK-95198336-17
0.115

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.111

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.111

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

ABI-SAT-2adc218e-5
0.111

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

MAK-UNK-95198336-12
0.107

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Cn1ccn(C(CCS(C)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-89
0.106

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.105

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

ABI-SAT-897caeb8-4
0.105

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.100

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.100

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CCl

NIC-UNK-a1379f79-3
0.100

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.100

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CO

NIC-UNK-a1379f79-2
0.100

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.095

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

SAD-SAT-edc8a235-9
0.095

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.095

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

MAR-TRE-3724962b-26
0.095

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.095

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CCC(=O)S1=CN(C(=O)C#N)CC=C1

ABI-SAT-897caeb8-3
0.095

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.095

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.095

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.094

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Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-21
0.093

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.091

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

WIL-NOV-649f4ed0-4
0.089

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

ABI-SAT-128a7dc3-7
0.088

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C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-79
0.088

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

MAR-TRE-d3c2bf0e-25
0.088

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

ASH-UNK-e28bb067-2
0.087

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.087

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

WIL-NOV-649f4ed0-6
0.087

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CNC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-12
0.086

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

MAK-UNK-6c8f5f75-1
0.086

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Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-9b69e111-1
0.085

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

ABI-SAT-3cb25904-2
0.083

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

MAR-TRE-d3c2bf0e-40
0.081

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.081

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

MAR-TRE-14ce9fd6-98
0.081

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COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-71
0.081

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.081

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.080

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.080

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.080

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.080

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.080

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

MAR-TRE-fffca54f-98
0.079

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.079

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

ABI-SAT-897caeb8-2
0.079

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

MAR-TRE-d3c2bf0e-43
0.079

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COC(=O)C1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-20
0.079

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CCNC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-2
0.079

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.079

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Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.078

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

MAR-TRE-6a44bbf2-77
0.078

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

MAR-TRE-1c920f6f-71
0.077

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CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-15
0.077

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

ABI-SAT-3cb25904-4
0.077

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[N][Ar][W]

YOU-UNK-1da9fbc5-1
0.077

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N#CCl

MAK-UNK-4b073b5c-9
0.077

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

ABI-SAT-e641dd33-2
0.077

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C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

MAR-TRE-fffca54f-40
0.077

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.077

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CCO

JAM-UNK-fcc74568-1
0.077

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

VIK-SYN-9a3d118a-1
0.077

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.077

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

SAD-SAT-6b5a89f0-7
0.077

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CC12C3(C)C4(C)C1(C)C1(C)C2(C)C3(C)C41C

BUT-UNK-efbf8c2c-2
0.077

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

MAR-TRE-6c5ef77a-19
0.075

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

MAR-TRE-0fda4e82-41
0.075

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

MAR-TRE-0fda4e82-97
0.075

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

MAR-TRE-d3c2bf0e-28
0.075

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COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-50
0.075

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

MAK-UNK-f983951f-8
0.075

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

MAR-TRE-6c5ef77a-62
0.075

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.075

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COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.075

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.075

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

MAR-TRE-0fda4e82-74
0.075

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.075

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

IND-SYN-aa221fbf-1
0.075

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

DRV-UNK-7620afc8-1
0.075

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

MAR-TRE-d3c2bf0e-30
0.075

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CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.075

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.075

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

IND-SYN-2c708b29-5
0.075

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

MAR-TRE-6c5ef77a-6
0.074

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.074

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

ABI-SAT-2adc218e-9
0.074

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.074

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Discussion:

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