Molecule Details

MAR-TRE-0fda4e82-41 View Submission
COc1ccc(S(=O)(=O)NCC#N)cc1
Molecular Properties
SMILES:
COc1ccc(S(=O)(=O)NCC#N)cc1
MW: 226.04
Fraction sp3: 0.22
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 79.19
cLogP: 0.5
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7554478604
MolPort: MolPort-001-525-856

cyanohydrin

N-C-Hal or cyano methyl

cyanamide

Hetero_hetero

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

MAR-TRE-1c920f6f-71
0.605

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

LIZ-THE-6efed59f-3
0.429

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

MAR-TRE-0fda4e82-74
0.373

View
COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.347

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

MAR-TRE-1c920f6f-59
0.345

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

MAR-TRE-a3327163-40
0.317

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

MAR-TRE-6c5ef77a-25
0.316

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.311

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COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.310

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.302

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

MAR-TRE-14ce9fd6-26
0.298

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

MAT-POS-162a9720-11
0.291

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

MAR-TRE-a3327163-63
0.281

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

VIJ-CYC-1a381570-2
0.276

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

MAR-TRE-0fda4e82-48
0.276

View
CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.274

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

VIJ-CYC-1a381570-12
0.271

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.267

View
CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.263

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COc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1

TAT-ENA-80bfd3e5-31
0.262

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

MAR-TRE-6a44bbf2-77
0.262

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.258

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COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.257

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COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C

VIJ-CYC-1a381570-13
0.257

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.254

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.254

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

MAR-TRE-14ce9fd6-77
0.254

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

MAR-TRE-a3327163-95
0.254

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

MAR-TRE-1c920f6f-97
0.254

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

MAR-TRE-6c5ef77a-67
0.253

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.250

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.250

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

MAR-TRE-0fda4e82-97
0.250

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

VIJ-CYC-1a381570-9
0.250

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COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.250

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.247

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COc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-83
0.247

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.246

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.244

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.244

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COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.244

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1

DAN-RED-da448e80-13
0.244

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

MAR-TRE-a3327163-100
0.243

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

MAR-TRE-14ce9fd6-94
0.241

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.241

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.241

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.239

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.239

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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.237

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.237

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

MAR-TRE-1c920f6f-72
0.236

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

MAR-TRE-1c920f6f-80
0.236

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

LIZ-THE-6efed59f-2
0.236

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

MAR-TRE-0fda4e82-50
0.236

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

MAK-UNK-9955b1f3-13
0.236

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.235

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

MAR-TRE-a3327163-57
0.234

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.234

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.234

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COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-46
0.234

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

MAR-TRE-1c920f6f-94
0.233

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.232

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.232

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NC(=O)c1ccc(S(=O)(=O)NCC(O)c2c(F)cccc2F)cc1

WIL-UNI-1faa9b10-18
0.232

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COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1

MAR-TRE-fd17a9b8-61
0.231

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.231

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

LIZ-THE-6efed59f-1
0.231

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.231

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.230

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.228

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.227

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COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.227

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CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.227

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.227

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.227

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.226

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COC3CCN(C(=O)CCl)CC3C)cc2)cc1

DAV-UNK-07f953a2-2
0.226

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COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.226

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

WIL-NOV-649f4ed0-4
0.226

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.225

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COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.225

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.225

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.224

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.224

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

MAR-TRE-0fda4e82-55
0.224

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COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.224

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.224

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.224

View
CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-2
0.224

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COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.224

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COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.224

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.224

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.222

View
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25
0.222

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.222

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.222

View
CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.222

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.222

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1

DAN-RED-da448e80-14
0.221

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COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1

AUS-ARG-7cfdce8f-2
0.221

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000