Molecule Details

ABI-SAT-aa268ad7-5 View Submission
N#Cc1ccc2c(n1)S(=O)(=O)N2
Molecular Properties
SMILES:
N#Cc1ccc2c(n1)S(=O)(=O)N2
MW: 180.99
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 0
TPSA: 82.85
cLogP: 0.07
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ABI-SAT-aa268ad7-6
0.333

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.234

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.213

View
CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.207

View
N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.206

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.200

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.200

View
N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.197

View
N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1

JOH-UNI-9dc98897-5
0.197

View
CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.197

View
COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.194

View
CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.194

View
COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.192

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

AAR-RCN-8752a6eb-1
0.191

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

MAR-TRE-14ce9fd6-62
0.190

View
N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.188

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.188

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.186

View
N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.185

View
N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.184

View
Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.183

View
C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.183

View
N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.183

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.182

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.182

View
CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.182

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.182

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.181

View
Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.180

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.180

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.179

View
CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.179

View
Cc1c(C#N)nc2ccc3n2c1[C@H]([C@@H]1OC[C@H](C)[C@H]1C=O)OC3

CLI-TLC-b711d804-1
0.179

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.178

View
COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.177

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.176

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.176

View
Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.176

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

JOH-MSK-1fa17de7-1
0.175

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.175

View
CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.175

View
CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.174

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.173

View
COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.173

View
CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.173

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.173

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.173

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

MAK-UNK-7732b35b-5
0.173

View
N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.171

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.171

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

MAR-TRE-1c920f6f-78
0.171

View
N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.171

View
N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.171

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N#Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1

DAR-DIA-842b4336-20
0.171

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N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7
0.170

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.170

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

MAR-TRE-0fda4e82-41
0.169

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

MAR-TRE-0fda4e82-44
0.169

View
CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.167

View
CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.167

View
N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.167

View
C=CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-8
0.167

View
N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.167

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.167

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.167

View
Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.167

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.167

View
N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.167

View
O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.165

View
N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2
0.165

View
CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.164

View
N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.164

View
N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.164

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

MAR-TRE-a3327163-40
0.164

View
N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.164

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.164

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

ABI-SAT-ddc50085-4
0.164

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.164

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.163

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.163

View
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.163

View
Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.162

View
N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.162

View
Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.162

View
N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.161

View
COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.161

View
COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.161

View
COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.160

View
N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.160

View
N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.160

View
N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.159

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

MAR-TRE-14ce9fd6-65
0.159

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

MAK-UNK-72659d64-1
0.159

View
N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.159

View
COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.158

View
N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.158

View
N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.158

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

MAR-TRE-a3327163-95
0.158

View
COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.157

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

MAR-TRE-6a44bbf2-77
0.157

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Discussion:

Contributor: Abintha, SATEC - Thu, 28 May 2020 15:07:08 +0000