Molecule Details

MAR-TRE-2fd8122f-25 View Submission
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl
Molecular Properties
SMILES:
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl
MW: 465.03
Fraction sp3: 0.1
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 97.39
cLogP: 4.13
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

Hetero_hetero

O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.435

View
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.387

View
COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

MAR-TRE-2fd8122f-40
0.382

View
COc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-11
0.380

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

MAR-TRE-2fd8122f-52
0.379

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

KEI-TRE-d5e2018a-53
0.377

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl

KEI-TRE-d5e2018a-54
0.373

View
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.371

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

MAR-TRE-2fd8122f-85
0.369

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

MAR-TRE-2fd8122f-70
0.368

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl

KEI-TRE-d5e2018a-59
0.367

View
CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.364

View
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

KEI-TRE-d5e2018a-70
0.362

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

MAR-TRE-7f7bb9f0-6
0.359

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

MAR-TRE-2fd8122f-55
0.358

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

MAR-TRE-4b834d9a-79
0.355

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.352

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.351

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.351

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.349

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.347

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl

KEI-TRE-d5e2018a-89
0.347

View
Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.346

View
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-56
0.346

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.344

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.344

View
O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.343

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.343

View
CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.343

View
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.340

View
COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.339

View
CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1

MAR-TRE-f6f5f473-75
0.337

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC

KEI-TRE-d5e2018a-80
0.337

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.336

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

MAR-TRE-2fd8122f-84
0.336

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC

KEI-TRE-d5e2018a-87
0.336

View
O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-04c86cea-53
0.336

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.333

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.333

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

KEI-TRE-d5e2018a-93
0.333

View
CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-4
0.333

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.333

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.333

View
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.330

View
O=C(C[C@@H]1COCCN1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-d0525fbf-77
0.327

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC

KEI-TRE-d5e2018a-33
0.327

View
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.327

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC

KEI-TRE-d5e2018a-39
0.325

View
NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1

CHR-SOS-7098f804-17
0.324

View
Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-82
0.324

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.324

View
COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.324

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.324

View
COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1

MAR-TRE-3e4e6814-6
0.324

View
CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.323

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-75
0.321

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

MAR-TRE-fd17a9b8-90
0.321

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.321

View
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C

KEI-TRE-d5e2018a-86
0.321

View
CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.320

View
COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.320

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.319

View
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.318

View
CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.318

View
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.317

View
NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-76
0.317

View
COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.317

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.316

View
CC(C)C(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-1
0.315

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.315

View
O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.313

View
O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.313

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br

KEI-TRE-d5e2018a-78
0.313

View
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.312

View
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.312

View
CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.312

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.312

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

KEI-TRE-d5e2018a-84
0.312

View
O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.312

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.312

View
CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.311

View
NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.310

View
CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.309

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.309

View
CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.308

View
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

KEI-TRE-d5e2018a-58
0.308

View
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

MAR-TRE-4b834d9a-43
0.308

View
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-4
0.308

View
COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-d0525fbf-38
0.308

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.308

View
CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.308

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.308

View
CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.308

View
CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.307

View
CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.307

View
CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.307

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.307

View
CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.307

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.307

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.307

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:50:02 +0000