Molecular Properties | |
SMILES: | CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1 |
MW: | 294.12 |
Fraction sp3: | 0.46 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 88.32 |
cLogP: | 1.3 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-74c6519b-50
0.857
MAR-TRE-9c797165-4
0.833
MAR-TRE-3e4e6814-96
0.592
MAR-TRE-9c797165-84
0.479
MAR-TRE-74c6519b-24
0.440
MAR-TRE-7f7bb9f0-86
0.440
MAR-TRE-67513f76-31
0.439
MAR-TRE-74c6519b-29
0.429
MAR-TRE-67513f76-75
0.423
MAR-TRE-9c797165-77
0.419
MAR-TRE-3e4e6814-23
0.405
MAR-TRE-7f7bb9f0-67
0.398
MAR-TRE-9c797165-44
0.397
MAR-TRE-4b834d9a-65
0.391
MAR-TRE-9c797165-70
0.387
MAR-TRE-4b834d9a-89
0.385
MAR-TRE-b77b7921-72
0.382
MAR-TRE-7f7bb9f0-21
0.376
MAR-TRE-d0525fbf-50
0.376
MAR-TRE-3e4e6814-39
0.375
MAR-TRE-67513f76-44
0.367
MAR-TRE-3e4e6814-87
0.367
MAR-TRE-d0525fbf-82
0.365
MAR-TRE-67513f76-99
0.364
MAR-TRE-f6f5f473-14
0.364
MAR-TRE-9c797165-2
0.362
MAR-TRE-67513f76-14
0.362
MAR-TRE-7f7bb9f0-45
0.354
MAR-TRE-4b834d9a-58
0.351
MAR-TRE-67513f76-47
0.350
MAR-TRE-74c6519b-46
0.349
MAR-TRE-7f7bb9f0-20
0.338
MAR-TRE-7f7bb9f0-14
0.337
MAR-TRE-f6f5f473-9
0.337
MAR-TRE-74c6519b-12
0.337
MAR-TRE-f6f5f473-74
0.333
MAR-TRE-7f7bb9f0-99
0.333
MAR-TRE-f6f5f473-73
0.333
MAR-TRE-f6f5f473-28
0.333
MAR-TRE-67513f76-3
0.333
MAR-TRE-04c86cea-44
0.330
MAR-TRE-f6f5f473-77
0.330
MAR-TRE-f6f5f473-91
0.330
MAR-TRE-7f7bb9f0-11
0.326
MAR-TRE-7f7bb9f0-63
0.322
MAR-TRE-f6f5f473-56
0.321
MAR-TRE-9c797165-33
0.318
MAR-TRE-74c6519b-52
0.318
MAR-TRE-74c6519b-53
0.318
MAR-TRE-7f7bb9f0-13
0.316
MAR-TRE-74c6519b-48
0.315
MAR-TRE-f6f5f473-69
0.311
MAR-TRE-b77b7921-63
0.310
MAR-TRE-04c86cea-62
0.309
MAR-TRE-7f7bb9f0-47
0.302
MAR-TRE-04c86cea-38
0.301
MAR-TRE-67513f76-35
0.301
MAR-TRE-04c86cea-78
0.300
MAK-UNK-90d0606b-10
0.297
MAR-TRE-f6f5f473-97
0.294
MAR-TRE-f6f5f473-8
0.293
MAR-TRE-f6f5f473-90
0.293
MAR-TRE-f6f5f473-39
0.292
MAR-TRE-4b834d9a-56
0.291
MAR-TRE-d0525fbf-53
0.289
LON-WEI-120e5cf5-1
0.287
AAR-POS-5507155c-2
0.287
AAR-POS-f650c5f2-4
0.287
LON-WEI-120e5cf5-17
0.287
MAR-TRE-04c86cea-85
0.286
MAR-TRE-d0525fbf-30
0.284
MAR-TRE-67513f76-96
0.277
MAR-TRE-f6f5f473-87
0.277
MAR-TRE-b77b7921-75
0.275
MAR-TRE-04c86cea-48
0.274
MAR-TRE-04c86cea-84
0.274
MAR-TRE-9c797165-13
0.272
MAR-TRE-f6f5f473-81
0.271
MAR-TRE-d0525fbf-63
0.270
MAR-TRE-4b834d9a-48
0.267
MAR-TRE-f6f5f473-37
0.267
MAR-TRE-67513f76-84
0.265
MAR-TRE-9c797165-86
0.264
MAR-TRE-4b834d9a-100
0.261
MAR-TRE-6c5ef77a-35
0.260
MAR-TRE-d0525fbf-87
0.257
MAR-TRE-67513f76-74
0.256
MAR-TRE-f6f5f473-80
0.256
MAR-TRE-4b834d9a-78
0.250
MAR-TRE-b77b7921-9
0.250
MAR-TRE-f6f5f473-63
0.250
MAR-TRE-74c6519b-67
0.248
MAT-POS-ea426761-60
0.247
MAR-TRE-67513f76-36
0.247
MAR-TRE-0fda4e82-11
0.247
MAR-TRE-9c797165-37
0.245
MAR-TRE-04c86cea-79
0.242
MAR-TRE-3e4e6814-82
0.242
MAR-TRE-04c86cea-19
0.242
MAR-TRE-67513f76-1
0.240