Molecule Details

ABI-SAT-e641dd33-3 View Submission
CS(=O)(=O)C(C#N)C(F)(F)F
Molecular Properties
SMILES:
CS(=O)(=O)C(C#N)C(F)(F)F
MW: 186.99
Fraction sp3: 0.75
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 57.93
cLogP: 0.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-025-625-722

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

ABI-SAT-e641dd33-2
0.625

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

ABI-SAT-e641dd33-5
0.484

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

ABI-SAT-e641dd33-1
0.458

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

ABI-SAT-e641dd33-4
0.375

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

MAK-UNK-95198336-15
0.308

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.304

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

MAK-UNK-95198336-14
0.276

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

MAK-UNK-95198336-13
0.250

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

MAK-UNK-95198336-17
0.250

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

ABI-SAT-3cb25904-5
0.250

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

ABI-SAT-ddc50085-4
0.244

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

ASH-UNK-e28bb067-2
0.241

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

MAK-UNK-95198336-12
0.235

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

ABI-SAT-128a7dc3-7
0.231

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.231

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

ABI-SAT-ddc50085-3
0.222

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

ABI-SAT-3cb25904-4
0.219

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

SAD-SAT-edc8a235-9
0.214

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.214

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

VIJ-CYC-1a381570-12
0.204

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.200

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CC#N

MAK-UNK-4b073b5c-7
0.190

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

ABI-SAT-3cb25904-2
0.190

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.182

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.179

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CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.179

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.176

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.176

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

JOH-UNI-c7afdb96-1
0.176

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.176

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

DRV-UNK-7620afc8-1
0.174

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

IND-SYN-2c708b29-5
0.174

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

IND-SYN-aa221fbf-1
0.174

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.172

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

MAR-TRE-0fda4e82-55
0.170

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N#CCF

ABI-SAT-2adc218e-7
0.167

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.164

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

SAD-SAT-89668ff1-8
0.164

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

JON-UIO-066ce08b-6
0.162

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

ABI-SAT-2adc218e-10
0.158

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.156

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.154

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

MAR-TRE-1c920f6f-71
0.152

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.152

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

WIL-NOV-649f4ed0-6
0.151

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.150

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)Cl)S(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3NCNC3=O)[C@H]21

JAK-UCS-5a86e276-1
0.149

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

MAR-TRE-0fda4e82-41
0.149

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.148

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

MAR-UNI-9d4da90d-2
0.148

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

JOH-UNI-c7afdb96-12
0.145

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

JOH-UNI-c7afdb96-14
0.143

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

MAR-TRE-1c920f6f-28
0.143

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

MAR-TRE-14ce9fd6-94
0.143

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.143

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N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1

ABI-SAT-a53b70f8-3
0.143

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CC(NC(=O)c1ccc(Br)o1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-18
0.143

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

ROB-UNI-b2e39629-3
0.141

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

ROB-UNI-b2e39629-1
0.140

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

ANT-DIA-b7f58f21-8
0.140

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.140

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

MAR-TRE-0fda4e82-80
0.140

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

ABI-SAT-2adc218e-5
0.139

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

BEN-DND-362d364a-6
0.138

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

PET-SGC-90aed325-1
0.138

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.138

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.138

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.138

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.138

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

MAR-TRE-14ce9fd6-26
0.137

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Cc1cccc(C(O)/C=N/S(C)(=O)=O)c1

MAK-UNK-af83ef51-4
0.137

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

ROB-UNI-b2e39629-5
0.137

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Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.137

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N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1

UNK-CYC-68f84b31-91
0.137

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N#CCl

MAK-UNK-4b073b5c-9
0.136

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Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.136

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.136

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N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1

VIJ-CYC-1a381570-9
0.135

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Cc1ccc(-c2cc(F)cc(S(=O)(=O)NF)c2)cc1

JON-UIO-d28d79fe-2
0.135

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.134

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CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.134

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Cc1cc(Cl)c(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1C

OLE-CAR-5b17bec5-7
0.133

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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
0.133

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.133

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.133

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

JOH-UNI-c7afdb96-13
0.133

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.133

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

MAR-TRE-a3327163-68
0.133

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.133

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

ABI-SAT-37d087dc-1
0.133

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.133

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.132

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C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.132

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.132

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.132

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

MAR-TRE-85681e92-35
0.132

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

WIL-NOV-649f4ed0-4
0.132

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Cc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-78
0.132

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CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-32
0.132

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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
0.132

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Discussion:

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