Molecule Details

MAR-TRE-4f781e27-66 View Submission
O=C(NS(=O)(=O)c1cc2c(cc1Br)CCN2)c1cncnc1
Molecular Properties
SMILES:
O=C(NS(=O)(=O)c1cc2c(cc1Br)CCN2)c1cncnc1
MW: 381.97
Fraction sp3: 0.15
HBA: 6
HBD: 2
Rotatable Bonds: 3
TPSA: 101.05
cLogP: 1.33
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

Filter9_metal

aryl bromide

Dye 22

Hetero_hetero

O=C1CCCc2cc(Br)c(S(=O)(=O)NC(=O)c3cncnc3)cc2N1

MAR-TRE-9d18ae8c-45
0.605

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

MAR-TRE-a9136c7b-92
0.514

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

MAR-TRE-8190bb11-77
0.493

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

MAR-TRE-4f781e27-17
0.493

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

MAR-TRE-92684b97-30
0.457

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

MAR-TRE-4f781e27-52
0.451

View
O=C(NS(=O)(=O)c1cccc2c1CCCN2)c1cncnc1

MAR-TRE-92684b97-42
0.450

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

MAR-TRE-4f781e27-3
0.444

View
O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(F)cc2N1

MAR-TRE-8190bb11-66
0.434

View
O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.430

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

MAR-TRE-8190bb11-78
0.429

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

MAR-TRE-a9136c7b-60
0.425

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

MAR-TRE-92684b97-34
0.423

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

MAR-TRE-c317dd82-100
0.423

View
O=C1Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(Cl)cc2N1

MAR-TRE-799db12b-83
0.422

View
O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCCC2

MAR-TRE-9d18ae8c-56
0.420

View
O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCC2

MAR-TRE-9d18ae8c-75
0.420

View
O=C(NS(=O)(=O)c1cc(F)cc(C(=O)O)c1Br)c1cncnc1

MAR-TRE-8190bb11-12
0.418

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

MAR-TRE-8190bb11-45
0.418

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

MAR-TRE-92684b97-94
0.410

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

MAR-TRE-92684b97-60
0.408

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

MAR-TRE-4f781e27-72
0.408

View
COc1c(F)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-77
0.407

View
N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-84
0.405

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

MAR-TRE-92684b97-69
0.405

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

MAR-TRE-799db12b-10
0.405

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

MAR-TRE-be9ff7d2-4
0.405

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

MAR-TRE-4f781e27-62
0.403

View
O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-40
0.403

View
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-4f781e27-50
0.403

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

MAR-TRE-8190bb11-57
0.403

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

MAR-TRE-4f781e27-87
0.403

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

MAR-TRE-92684b97-40
0.403

View
O=C(NS(=O)(=O)c1cnn2c1CCCC2)c1cncnc1

MAR-TRE-66ac689e-78
0.402

View
O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)c1cncnc1

MAR-TRE-4f781e27-30
0.402

View
O=C(NS(=O)(=O)c1cc(Cl)cc2cccnc12)c1cncnc1

MAR-TRE-799db12b-30
0.400

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

MAR-TRE-8190bb11-38
0.398

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

MAR-TRE-92684b97-48
0.397

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

MAR-TRE-8190bb11-53
0.397

View
O=C(NS(=O)(=O)c1cccc2cccnc12)c1cncnc1

MAR-TRE-92684b97-58
0.395

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

MAR-TRE-4f781e27-46
0.395

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

MAR-TRE-92684b97-21
0.395

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

MAR-TRE-92684b97-13
0.392

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

MAR-TRE-be9ff7d2-13
0.392

View
O=C(NS(=O)(=O)c1cccc2nsnc12)c1cncnc1

MAR-TRE-66ac689e-44
0.390

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

MAR-TRE-4f781e27-95
0.390

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

MAR-TRE-e82e6c98-63
0.387

View
O=C(NS(=O)(=O)c1c[nH]c2cc(Cl)ccc12)c1cncnc1

MAR-TRE-a9136c7b-90
0.386

View
O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F)c1cncnc1

MAR-TRE-a9136c7b-20
0.385

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

MAR-TRE-be9ff7d2-58
0.385

View
Cc1cc(CNC2CC2)cc(S(=O)(=O)NC(=O)c2cncnc2)c1C

MAR-TRE-92684b97-33
0.384

View
O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.383

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

MAR-TRE-8190bb11-3
0.383

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

MAR-TRE-9d18ae8c-100
0.383

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

MAR-TRE-e82e6c98-90
0.381

View
O=C(NS(=O)(=O)c1cnn2c1CNCC2)c1cncnc1

MAR-TRE-be9ff7d2-27
0.381

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

MAR-TRE-e82e6c98-89
0.380

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

MAR-TRE-8190bb11-60
0.380

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

MAR-TRE-be9ff7d2-23
0.380

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

MAR-TRE-8190bb11-1
0.380

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

MAR-TRE-92684b97-9
0.380

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

MAR-TRE-66ac689e-63
0.378

View
COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-58
0.378

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

MAR-TRE-66ac689e-13
0.375

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

MAR-TRE-c317dd82-28
0.375

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

MAR-TRE-c317dd82-79
0.375

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

MAR-TRE-8190bb11-37
0.375

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

MAR-TRE-799db12b-88
0.373

View
O=C(NS(=O)(=O)c1cccc2ncccc12)c1cncnc1

MAR-TRE-92684b97-90
0.373

View
CC1(C)Cc2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2O1

MAR-TRE-8190bb11-19
0.372

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

MAR-TRE-4f781e27-97
0.372

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

MAR-TRE-92684b97-23
0.372

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

MAR-TRE-9d18ae8c-44
0.372

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

MAR-TRE-a9136c7b-39
0.372

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

MAR-TRE-66ac689e-16
0.370

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

MAR-TRE-8190bb11-15
0.370

View
CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.370

View
O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-70
0.369

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

MAR-TRE-8190bb11-32
0.367

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

MAR-TRE-92684b97-59
0.367

View
Cc1cc(Cl)c2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2n1

MAR-TRE-799db12b-42
0.364

View
N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.362

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

MAR-TRE-66ac689e-32
0.362

View
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1

MAR-TRE-799db12b-53
0.361

View
O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.361

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

MAR-TRE-799db12b-5
0.361

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

MAR-TRE-66ac689e-6
0.361

View
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.360

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

MAR-TRE-a9136c7b-3
0.358

View
Cc1c(S(=O)(=O)NC(=O)c2cncnc2)sc(C(=O)O)c1Cl

MAR-TRE-8190bb11-55
0.358

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

MAR-TRE-66ac689e-17
0.357

View
COc1c(F)cc(CC(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-11
0.356

View
O=C(NS(=O)(=O)c1ccc(F)c2ncccc12)c1cncnc1

MAR-TRE-4f781e27-61
0.356

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

MAR-TRE-a9136c7b-75
0.354

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

MAR-TRE-be9ff7d2-63
0.354

View
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-84
0.354

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

MAR-TRE-a9136c7b-61
0.353

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

MAR-TRE-a9136c7b-99
0.352

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

MAR-TRE-8190bb11-29
0.350

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

MAR-TRE-c317dd82-1
0.349

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 17:14:56 +0000