Molecule Details

ABI-SAT-ddc50085-4 View Submission
CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1
Molecular Properties
SMILES:
CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1
MW: 250.0
Fraction sp3: 0.25
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 70.82
cLogP: 1.38
Covalent Warhead: ✗
Covalent Fragment: ✗

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

UNK-CYC-68f84b31-42
0.247

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

ABI-SAT-e641dd33-3
0.244

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.244

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

DRV-UNK-7620afc8-1
0.241

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

WIL-NOV-649f4ed0-6
0.234

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

MAK-UNK-95198336-17
0.234

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

UNK-CYC-68f84b31-91
0.232

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

MAR-TRE-0fda4e82-41
0.220

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.218

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.214

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

ABI-SAT-e641dd33-2
0.213

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

ABI-SAT-a53b70f8-4
0.212

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.212

View
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.209

View
CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.207

View
N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.206

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

JOH-MSK-1fa17de7-1
0.203

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

ABI-SAT-a53b70f8-5
0.202

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

WIL-NOV-649f4ed0-4
0.200

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

IND-SYN-2c708b29-5
0.200

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

IND-SYN-aa221fbf-1
0.200

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

VIJ-CYC-1a381570-9
0.200

View
N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.200

View
N#Cc1ccc(S(=O)(=O)Cc2ccn(-c3c(F)cccc3F)n2)cc1C(F)(F)F

UNK-CYC-68f84b31-38
0.198

View
CC(OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C(=O)Nc1cc(Cl)ccc1C#N

UNK-CYC-68f84b31-35
0.196

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

MAK-UNK-95198336-14
0.196

View
C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.195

View
COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.195

View
N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.194

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

MAR-UNI-9d4da90d-2
0.194

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

UNK-CYC-68f84b31-75
0.194

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.193

View
COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.193

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

VIJ-CYC-1a381570-2
0.193

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.192

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.192

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.192

View
Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.192

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.191

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.191

View
CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.191

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

UNK-CYC-68f84b31-18
0.191

View
N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.190

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.190

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.190

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.190

View
Cc1ccnc(Oc2cc(F)cc3c(C(F)(F)F)c[nH]c23)c1

BEN-VAN-d8fd1356-19
0.190

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.189

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

SAD-SAT-89668ff1-5
0.189

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.189

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

UNK-CYC-68f84b31-7
0.189

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.189

View
CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1

UNK-CYC-68f84b31-90
0.188

View
COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.188

View
CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.188

View
N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.187

View
Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.186

View
COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.185

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

SAD-SAT-89668ff1-9
0.185

View
COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.185

View
COc1ccc(NC(=O)NC(C)(C)C#N)cc1

MAR-TRE-6c5ef77a-25
0.185

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

MAR-TRE-1c920f6f-71
0.183

View
O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O

NAU-LAT-ec9c7557-2
0.183

View
Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.183

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

JON-UIO-066ce08b-6
0.183

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

JOH-UNI-c7afdb96-16
0.182

View
Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.182

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

ROB-UNI-b2e39629-3
0.182

View
COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.182

View
CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.182

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

LON-WEI-1908424e-12
0.182

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

MAK-UNK-95198336-15
0.182

View
CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.181

View
COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.181

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.180

View
Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.179

View
Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.179

View
CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.179

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.179

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

ABI-SAT-128a7dc3-7
0.179

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.179

View
C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.179

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.178

View
COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.178

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.178

View
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.178

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

ABI-SAT-e641dd33-1
0.178

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

ABI-SAT-e641dd33-4
0.177

View
COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.177

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.176

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.176

View
CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.176

View
COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.176

View
CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.176

View
O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1

LON-WEI-ff7b210a-9
0.176

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.176

View
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.176

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

ABI-SAT-27442b71-2
0.175

View
CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1

MAT-POS-a3f7f96a-4
0.175

View
CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.175

View

Discussion:

Contributor: Abintha, SATEC - Sun, 14 Jun 2020 16:01:55 +0000