Molecule Details

MAT-POS-b5746674-76 View Submission
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1
Molecular Properties
SMILES:
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1
MW: 486.07
Fraction sp3: 0.14
HBA: 9
HBD: 2
Rotatable Bonds: 7
TPSA: 140.49
cLogP: 3.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4033920041
MolPort: MolPort-000-849-313

cumarine

Filter14_thio_oxopyrylium_salt

Hetero_hetero

COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.457

View
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.366

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

MAR-TRE-a9136c7b-9
0.312

View
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.281

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

MAT-POS-b5746674-56
0.267

View
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.263

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

VIJ-CYC-1a381570-13
0.259

View
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-26
0.259

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

DAV-UNK-07f953a2-2
0.246

View
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.245

View
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.242

View
COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.241

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

MAR-TRE-3724962b-21
0.240

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

MAR-TRE-4f781e27-60
0.233

View
COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.232

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

TAT-ENA-80bfd3e5-31
0.232

View
COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.230

View
CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.226

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

MAR-TRE-3159af1a-91
0.225

View
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.224

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-4
0.224

View
N=C(N)SCc1ccc(NC(=O)c2conc2CCl)cc1

MAR-TRE-a78003aa-77
0.223

View
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.222

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.222

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1

MAR-TRE-2fd8122f-34
0.222

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-19
0.222

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-7
0.221

View
COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-6
0.220

View
COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.219

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.219

View
CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.219

View
O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)[nH]c3c2)ccc1F

WIL-UNI-1faa9b10-57
0.218

View
COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.218

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-2
0.217

View
COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.217

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

MAR-TRE-0fda4e82-41
0.216

View
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.216

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-3
0.216

View
CCc1nnc(NC(=O)C(C)C(C)NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-87
0.216

View
COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccccc2)CC3)c1

MAT-POS-b5746674-29
0.215

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.215

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-5
0.215

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.215

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

MAK-UNK-7c9d1431-17
0.215

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

MAR-TRE-6c5ef77a-16
0.215

View
COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.214

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.214

View
COc1ccc2cncc(NC(=O)C3=CCOc4ccc(Cl)cc43)c2c1

ALP-POS-ce760d3f-6
0.214

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

MAR-TRE-a3327163-88
0.214

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.213

View
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1

LON-WEI-1908424e-2
0.213

View
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.213

View
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.212

View
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.212

View
CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.212

View
COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.212

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

MAR-TRE-a3327163-82
0.212

View
COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21

SAD-SAT-cefd50cc-8
0.211

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.211

View
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC

MAR-TRE-3724962b-18
0.211

View
CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.211

View
CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.210

View
CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.210

View
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-18
0.210

View
COc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4ccc5c(c4)OCO5)sc3C2)cc1

MAT-POS-b5746674-30
0.209

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

MAR-TRE-fd17a9b8-95
0.208

View
Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-9cbe20c2-2
0.208

View
Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1

WIL-UNI-2a57d06c-4
0.208

View
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.208

View
Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.207

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.207

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-12
0.207

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.207

View
COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.207

View
CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.207

View
O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cncnc1

MAR-TRE-66ac689e-10
0.207

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

MAR-TRE-fd17a9b8-8
0.207

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.206

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.206

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

MAR-TRE-3724962b-32
0.206

View
O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.205

View
COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1

DAN-MCD-0c04f563-1
0.205

View
COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.204

View
COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.203

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.203

View
COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.203

View
COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1

MAR-TRE-f5c2d31c-60
0.202

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

MAR-TRE-1c920f6f-97
0.202

View
COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-86
0.202

View
COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.202

View
COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.202

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-7
0.202

View
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-7
0.201

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-3
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-2
0.200

View
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.200

View
CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.200

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000