Molecule Details

MAR-TRE-799db12b-53 View Submission
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1
Molecular Properties
SMILES:
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1
MW: 321.04
Fraction sp3: 0.15
HBA: 7
HBD: 1
Rotatable Bonds: 3
TPSA: 107.48
cLogP: 0.37
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

O=C(NS(=O)(=O)c1ccc2c(c1)CCCO2)c1cncnc1

MAR-TRE-92684b97-23
0.597

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O=C(NS(=O)(=O)c1ccc2c(c1)CC(C(=O)O)CO2)c1cncnc1

MAR-TRE-4f781e27-10
0.545

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O=C(NS(=O)(=O)c1cc2c(cc1Cl)OCCO2)c1cncnc1

MAR-TRE-c317dd82-100
0.543

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O=C(NS(=O)(=O)c1ccc(CO)c(Br)c1)c1cncnc1

MAR-TRE-4f781e27-62
0.522

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O=C(NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-32
0.522

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O=C(NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cncnc1

MAR-TRE-e82e6c98-63
0.507

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.507

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.500

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CC1Oc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2NC1=O

MAR-TRE-a9136c7b-88
0.500

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O=C(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cncnc1

MAR-TRE-4f781e27-87
0.500

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Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-61
0.493

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O=C(NS(=O)(=O)c1ccc2c(c1)CS(=O)(=O)C2)c1cncnc1

MAR-TRE-9d18ae8c-100
0.493

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.493

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O=C(NS(=O)(=O)c1ccnc(C(=O)O)c1)c1cncnc1

MAR-TRE-be9ff7d2-23
0.493

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O=C(NS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cncnc1

MAR-TRE-66ac689e-32
0.493

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.493

View
CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.486

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CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-66ac689e-13
0.486

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O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-37
0.486

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O=C(NS(=O)(=O)c1cccc2c1OCCO2)c1cncnc1

MAR-TRE-799db12b-88
0.480

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CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1Cl

MAR-TRE-66ac689e-16
0.479

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O=C(NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)c1cncnc1

MAR-TRE-66ac689e-4
0.474

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N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-9
0.472

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O=C(NS(=O)(=O)c1csc(C2OCCO2)c1)c1cncnc1

MAR-TRE-799db12b-22
0.468

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COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.467

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O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc2N1

MAR-TRE-92684b97-94
0.462

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O=C(NS(=O)(=O)c1ccc2c(c1)CCCN2)c1cncnc1

MAR-TRE-92684b97-30
0.456

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CN1C(=O)Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-4f781e27-97
0.456

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O=C(O)c1cc(Br)cc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-46
0.451

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O=C(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1cncnc1

MAR-TRE-4f781e27-52
0.450

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O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-47
0.447

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Cc1nc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2s1

MAR-TRE-8190bb11-94
0.443

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O=C(NS(=O)(=O)c1cccc(C2CCNCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-44
0.438

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O=C(NS(=O)(=O)c1ccc(-n2cccn2)c(F)c1)c1cncnc1

MAR-TRE-799db12b-81
0.438

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CCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-87
0.436

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O=C(NS(=O)(=O)c1cccc(N2CC(C(=O)O)CC2=O)c1)c1cncnc1

MAR-TRE-799db12b-1
0.435

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O=C(NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-3
0.434

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O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-1
0.429

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O=C(NS(=O)(=O)c1cc(Br)cc2c1OCC2)c1cncnc1

MAR-TRE-4f781e27-3
0.425

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N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.425

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CCCn1c(=O)[nH]c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-79
0.422

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O=C(CCCl)Nc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-65
0.420

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O=C(O)c1cc(F)cc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-29
0.419

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)C(=O)O

MAR-TRE-c317dd82-1
0.416

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Cc1c(F)cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-4f781e27-15
0.416

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O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1

MAR-TRE-a9136c7b-99
0.415

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)cc(C(=O)O)c1C

MAR-TRE-9d18ae8c-63
0.413

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.413

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O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-17
0.413

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Cc1ncc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-a9136c7b-56
0.413

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O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1

MAR-TRE-a9136c7b-37
0.412

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O=C(Nc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1)c1ccc(Cl)cc1

MAR-TRE-9d18ae8c-77
0.410

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O=C(NS(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-3
0.408

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-13
0.408

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Cc1cc(Br)cnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-95
0.405

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O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.405

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O=C(NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1)c1cncnc1

MAR-TRE-9d18ae8c-82
0.405

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O=C(NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-15
0.403

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O=C(NS(=O)(=O)c1cc(Cl)cc2c1OCC2)c1cncnc1

MAR-TRE-be9ff7d2-4
0.402

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc3c(c2)OCCO3)no1

MAR-TRE-a9136c7b-21
0.398

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1CC(=O)O

MAR-TRE-be9ff7d2-45
0.397

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O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.397

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COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.390

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.387

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Cc1c(C(=O)O)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-34
0.385

View
Cc1cc(C(=O)O)c(C)n1Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-6
0.384

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COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.383

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.382

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O=C(O)c1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-58
0.382

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O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-57
0.382

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O=C(NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F)c1cncnc1

MAR-TRE-8190bb11-45
0.380

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COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-77
0.380

View
O=C(NS(=O)(=O)c1cnn2c1OCCC2)c1cncnc1

MAR-TRE-e82e6c98-90
0.378

View
O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.378

View
Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)c(C(=O)O)c1

MAR-TRE-92684b97-48
0.377

View
COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.377

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O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-53
0.377

View
O=C(O)Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1

MAR-TRE-4f781e27-42
0.377

View
O=C(NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-5
0.376

View
O=C(O)CCn1cc(S(=O)(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-36
0.375

View
O=C(NS(=O)(=O)c1c(Cl)nc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-68
0.373

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CC(C)C(NC(=O)c1cncnc1)c1ccc2c(c1)OCCCO2

MAR-TRE-a9136c7b-74
0.373

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

MAR-TRE-92684b97-21
0.373

View
O=C(NS(=O)(=O)c1n[nH]cc1C(=O)O)c1cncnc1

MAR-TRE-c317dd82-43
0.373

View
O=C1COc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(Cl)cc2N1

MAR-TRE-c317dd82-79
0.372

View
N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.372

View
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.372

View
O=C(NS(=O)(=O)c1c[nH]c2ncc(Br)cc12)c1cncnc1

MAR-TRE-a9136c7b-60
0.370

View
O=C(NS(=O)(=O)c1[nH]cc2c1CCS2(=O)=O)c1cncnc1

MAR-TRE-66ac689e-17
0.370

View
O=C(NS(=O)(=O)c1c(Cl)nc2ccc(Br)cn12)c1cncnc1

MAR-TRE-a9136c7b-25
0.369

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Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.369

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.369

View
O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.369

View
Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.368

View
Cc1oc(C)c(S(=O)(=O)NC(=O)c2cncnc2)c1C(=O)O

MAR-TRE-be9ff7d2-63
0.368

View
O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)s1)c1cncnc1

MAR-TRE-a9136c7b-75
0.368

View
Cc1sc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-72
0.368

View
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.367

View
COC(=O)c1ccc(O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-10
0.367

View
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.367

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 17 Jul 2020 13:41:12 +0000