Molecule Details

MAR-TRE-74c6519b-58 View Submission
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1
Molecular Properties
SMILES:
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1
MW: 331.06
Fraction sp3: 0.13
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 96.44
cLogP: 1.25
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1201422051
MolPort: MolPort-003-162-336

O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.588

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.553

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.456

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.441

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.440

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.434

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O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-04c86cea-5
0.430

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.429

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.429

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.427

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.423

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.423

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.420

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.415

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.415

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.414

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.414

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CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-d0525fbf-75
0.408

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.407

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NS(=O)(=O)c1cc2c(cc1Cl)NCN(CCC(=O)Nc1cccnc1)S2(=O)=O

ALB-THE-e2bfce8e-1
0.406

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Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)Nc1cccnc1

MAR-TRE-04c86cea-87
0.406

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.404

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.400

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.400

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O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1

MAR-TRE-b77b7921-78
0.396

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Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.393

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.390

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O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-f6f5f473-2
0.390

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.389

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-82
0.389

View
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-fd17a9b8-39
0.389

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O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1

MAR-TRE-9c797165-31
0.387

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.387

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.387

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.387

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.384

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.382

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.382

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.382

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.382

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.380

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O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-3e4e6814-47
0.379

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O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.379

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.378

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.378

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.378

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.378

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

MAK-UNK-a7b37c5e-2
0.377

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.376

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Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-30
0.376

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COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.376

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.375

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.373

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.371

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.370

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

MAR-TRE-3e4e6814-50
0.370

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O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccnc1

MAR-TRE-2fd8122f-20
0.370

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.368

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.368

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.368

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

KEI-TRE-d5e2018a-92
0.368

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.368

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.366

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.366

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.364

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.364

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.364

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.361

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.361

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.360

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.360

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.360

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.360

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.359

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.359

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.359

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.358

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.358

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.358

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.358

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.357

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CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.357

View
O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.357

View
NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.357

View
Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.356

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.356

View
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.355

View
CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.355

View
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.354

View
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.354

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.354

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

MAR-TRE-7f7bb9f0-90
0.354

View
NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.354

View
O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.353

View
NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.352

View
Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.352

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.350

View
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.350

View
O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.349

View
CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.349

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 15:43:29 +0000