Molecule Details

ABI-SAT-e641dd33-2 View Submission
N#CC(C(F)(F)F)S(N)(=O)=O
Molecular Properties
SMILES:
N#CC(C(F)(F)F)S(N)(=O)=O
MW: 187.99
Fraction sp3: 0.67
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 83.95
cLogP: -0.27
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-e641dd33-3
0.625

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

ABI-SAT-e641dd33-5
0.516

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

ABI-SAT-e641dd33-4
0.366

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

ABI-SAT-e641dd33-1
0.333

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

SAD-SAT-edc8a235-9
0.296

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

ASH-UNK-e28bb067-2
0.276

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.240

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

SAD-SAT-89668ff1-8
0.226

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.222

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

ABI-SAT-ddc50085-4
0.213

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.207

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

MAK-UNK-95198336-15
0.207

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

MAK-UNK-95198336-12
0.194

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.194

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

MAK-UNK-95198336-14
0.188

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

MAK-UNK-53da93bf-1
0.184

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.176

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

JON-UIO-066ce08b-6
0.176

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

ABI-SAT-3cb25904-4
0.176

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

VIJ-CYC-1a381570-12
0.176

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

ABI-SAT-2adc218e-1
0.175

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.171

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

MAK-UNK-95198336-17
0.171

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

MAK-UNK-95198336-13
0.171

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

ABI-SAT-3cb25904-5
0.171

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

WIL-NOV-649f4ed0-6
0.170

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

MAR-TRE-0fda4e82-55
0.167

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

ABI-SAT-ddc50085-3
0.167

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

ABI-SAT-128a7dc3-7
0.167

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.167

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.167

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N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1

SAD-SAT-89668ff1-5
0.164

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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
0.162

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N#CCF

ABI-SAT-2adc218e-7
0.160

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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
0.156

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

JOH-MSK-1fa17de7-1
0.154

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

ABI-SAT-2adc218e-10
0.154

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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
0.153

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

MAR-TRE-1c920f6f-72
0.152

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

MAR-TRE-0fda4e82-50
0.152

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

JOH-UNI-c7afdb96-1
0.151

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

WIL-NOV-649f4ed0-4
0.151

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

JOH-UNI-c7afdb96-16
0.151

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

LON-WEI-1908424e-12
0.151

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

MAR-TRE-a3327163-68
0.150

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

MAK-UNK-be3f299e-3
0.150

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

MAR-TRE-1c920f6f-71
0.149

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

JON-UIO-82a15e73-11
0.148

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.146

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.146

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NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1

MAR-TRE-fffca54f-97
0.146

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Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

GER-UNI-05c7e912-1
0.145

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

SAD-SAT-89668ff1-9
0.145

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N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.143

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.143

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

ABI-SAT-a53b70f8-4
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
0.141

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N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.139

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

ABI-SAT-2adc218e-9
0.139

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

PET-SGC-6062269a-1
0.138

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.137

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

MAR-TRE-0fda4e82-80
0.137

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.136

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NC(=O)C(O)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-6
0.136

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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
0.135

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

ABI-SAT-2adc218e-5
0.135

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.135

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.135

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

MAR-TRE-0fda4e82-48
0.135

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CSc1ccccc1S(=O)(=O)NCc1cc(S(N)(=O)=O)ccc1F

WIL-UNI-1faa9b10-22
0.134

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

ABI-SAT-3cb25904-2
0.133

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.133

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.133

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.133

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.133

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

SAD-SAT-1b030f84-8
0.133

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.133

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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
0.133

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

MAK-UNK-53da93bf-4
0.132

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

SAD-SAT-89668ff1-4
0.130

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.130

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

ABI-SAT-37d087dc-1
0.130

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CC#N

MAK-UNK-4b073b5c-7
0.130

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N#CCl

MAK-UNK-4b073b5c-9
0.130

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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
0.130

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.130

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

MAR-TRE-85681e92-35
0.130

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

MAR-TRE-a3327163-54
0.130

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

JOH-UNI-27ac80fd-16
0.130

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.129

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.129

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.129

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CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.129

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

MAR-TRE-1c920f6f-80
0.128

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NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.127

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N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O

ABI-SAT-897caeb8-5
0.127

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N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1

ANG-FNM-4baa7e20-1
0.127

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N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1

JON-UIO-066ce08b-8
0.127

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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
0.127

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.127

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Discussion:

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