Molecular Properties | |
SMILES: | CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1 |
MW: | 280.1 |
Fraction sp3: | 0.42 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 88.32 |
cLogP: | 0.91 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-3e4e6814-58
0.833
MAR-TRE-74c6519b-50
0.769
MAR-TRE-3e4e6814-96
0.521
MAR-TRE-9c797165-84
0.493
MAR-TRE-7f7bb9f0-86
0.452
MAR-TRE-67513f76-31
0.450
MAR-TRE-67513f76-75
0.435
MAR-TRE-74c6519b-24
0.434
MAR-TRE-9c797165-77
0.431
MAR-TRE-74c6519b-29
0.422
MAR-TRE-3e4e6814-23
0.415
MAR-TRE-9c797165-44
0.408
MAR-TRE-4b834d9a-65
0.400
MAR-TRE-7f7bb9f0-67
0.390
MAR-TRE-9c797165-70
0.378
MAR-TRE-4b834d9a-89
0.377
MAR-TRE-b77b7921-72
0.375
MAR-TRE-d0525fbf-50
0.370
MAR-TRE-7f7bb9f0-21
0.369
MAR-TRE-67513f76-44
0.359
MAR-TRE-67513f76-99
0.355
MAR-TRE-67513f76-14
0.354
MAR-TRE-9c797165-2
0.354
MAR-TRE-7f7bb9f0-20
0.346
MAR-TRE-7f7bb9f0-45
0.346
MAR-TRE-f6f5f473-9
0.345
MAR-TRE-4b834d9a-58
0.344
MAR-TRE-f6f5f473-14
0.343
MAR-TRE-3e4e6814-87
0.342
MAR-TRE-f6f5f473-28
0.342
MAR-TRE-67513f76-47
0.342
MAR-TRE-67513f76-3
0.341
MAR-TRE-f6f5f473-74
0.341
MAR-TRE-f6f5f473-77
0.337
MAR-TRE-04c86cea-44
0.337
MAR-TRE-7f7bb9f0-11
0.333
MAR-TRE-3e4e6814-39
0.333
MAR-TRE-74c6519b-12
0.330
MAR-TRE-7f7bb9f0-63
0.329
MAR-TRE-7f7bb9f0-14
0.329
MAR-TRE-d0525fbf-82
0.326
MAR-TRE-f6f5f473-73
0.326
MAR-TRE-9c797165-33
0.326
MAR-TRE-7f7bb9f0-99
0.325
MAR-TRE-74c6519b-46
0.325
MAR-TRE-74c6519b-52
0.325
MAR-TRE-74c6519b-53
0.325
MAR-TRE-7f7bb9f0-13
0.323
MAR-TRE-74c6519b-48
0.322
MAR-TRE-b77b7921-63
0.318
MAR-TRE-04c86cea-62
0.315
MAR-TRE-f6f5f473-56
0.313
MAR-TRE-7f7bb9f0-47
0.310
MAR-TRE-67513f76-35
0.308
MAR-TRE-f6f5f473-91
0.307
MAR-TRE-f6f5f473-97
0.301
MAR-TRE-f6f5f473-90
0.300
MAR-TRE-f6f5f473-8
0.300
MAR-TRE-4b834d9a-56
0.299
MAR-TRE-d0525fbf-53
0.296
MAR-TRE-04c86cea-38
0.293
MAR-TRE-04c86cea-85
0.293
MAR-TRE-f6f5f473-69
0.289
MAR-TRE-f6f5f473-39
0.284
MAR-TRE-67513f76-96
0.284
MAR-TRE-b77b7921-75
0.281
MAR-TRE-04c86cea-48
0.280
AAR-POS-5507155c-2
0.279
LON-WEI-120e5cf5-17
0.279
LON-WEI-120e5cf5-1
0.279
AAR-POS-f650c5f2-4
0.279
MAR-TRE-9c797165-13
0.278
MAR-TRE-04c86cea-78
0.278
MAR-TRE-f6f5f473-81
0.277
MAR-TRE-d0525fbf-30
0.277
MAR-TRE-d0525fbf-63
0.276
MAK-UNK-90d0606b-10
0.275
MAR-TRE-4b834d9a-48
0.274
MAR-TRE-f6f5f473-37
0.273
MAR-TRE-67513f76-84
0.271
MAR-TRE-9c797165-86
0.271
MAR-TRE-f6f5f473-87
0.269
MAR-TRE-4b834d9a-100
0.267
MAR-TRE-04c86cea-84
0.265
MAR-TRE-67513f76-74
0.263
MAR-TRE-f6f5f473-80
0.261
MAR-TRE-f6f5f473-63
0.256
MAR-TRE-9c797165-37
0.250
MAR-TRE-d0525fbf-87
0.250
MAR-TRE-04c86cea-19
0.247
MAR-TRE-7f7bb9f0-37
0.245
MAR-TRE-7f7bb9f0-26
0.245
MAR-TRE-67513f76-64
0.244
MAR-TRE-b77b7921-9
0.242
MAR-TRE-9c797165-68
0.241
MAT-POS-ea426761-60
0.239
MAR-TRE-67513f76-36
0.239
MAR-TRE-9c797165-69
0.238
MAR-TRE-9c797165-79
0.234
MAR-TRE-04c86cea-79
0.234