Molecular Properties | |
SMILES: | CCC[C@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21)c1cccs1 |
MW: | 462.17 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 85.99 |
cLogP: | 3.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
diketo group
Filter82_pyridinium
Long aliphatic chain
dyes5A(27)
MAR-TRE-f6f5f473-40
0.621
MAR-TRE-f6f5f473-66
0.581
MAR-TRE-74c6519b-75
0.574
MAR-TRE-04c86cea-73
0.540
MAR-TRE-f6f5f473-54
0.540
MAR-TRE-04c86cea-74
0.519
MAR-TRE-04c86cea-12
0.514
MAR-TRE-3e4e6814-35
0.477
MAR-TRE-4b834d9a-51
0.468
MAR-TRE-74c6519b-73
0.455
MAR-TRE-4b834d9a-93
0.427
MAR-TRE-9c797165-36
0.427
MAR-TRE-3e4e6814-3
0.416
MAR-TRE-f6f5f473-89
0.415
MAR-TRE-f6f5f473-61
0.411
MAR-TRE-4b834d9a-40
0.408
MAR-TRE-04c86cea-55
0.405
MAR-TRE-f6f5f473-93
0.402
MAR-TRE-74c6519b-25
0.383
MAR-TRE-3e4e6814-1
0.379
MAR-TRE-74c6519b-59
0.378
MAR-TRE-3e4e6814-70
0.374
MAR-TRE-f6f5f473-42
0.373
MAR-TRE-74c6519b-6
0.373
MAR-TRE-3e4e6814-71
0.372
MAR-TRE-4b834d9a-7
0.371
MAR-TRE-b77b7921-69
0.369
MAR-TRE-4b834d9a-95
0.368
MAR-TRE-7f7bb9f0-87
0.366
MAR-TRE-3e4e6814-5
0.365
MAR-TRE-9c797165-89
0.364
MAR-TRE-74c6519b-36
0.360
MAR-TRE-74c6519b-5
0.360
MAR-TRE-7f7bb9f0-39
0.359
MAR-TRE-67513f76-27
0.355
MAR-TRE-4b834d9a-25
0.355
MAR-TRE-74c6519b-78
0.352
MAR-TRE-3e4e6814-90
0.351
MAR-TRE-7f7bb9f0-85
0.349
MAR-TRE-b77b7921-54
0.349
MAR-TRE-b77b7921-11
0.349
MAR-TRE-7f7bb9f0-57
0.349
MAR-TRE-3e4e6814-36
0.348
MAR-TRE-74c6519b-21
0.347
MAR-TRE-4b834d9a-55
0.343
MAR-TRE-4b834d9a-37
0.342
MAR-TRE-9c797165-18
0.340
MAR-TRE-f6f5f473-34
0.339
MAR-TRE-4b834d9a-47
0.339
MAR-TRE-4b834d9a-33
0.336
MAR-TRE-04c86cea-66
0.336
MAR-TRE-9c797165-45
0.333
MAR-TRE-d0525fbf-43
0.333
MAR-TRE-04c86cea-57
0.333
MAR-TRE-74c6519b-40
0.331
MAR-TRE-74c6519b-30
0.330
MAR-TRE-4b834d9a-39
0.330
MAR-TRE-b77b7921-44
0.328
MAR-TRE-4b834d9a-87
0.328
MAR-TRE-3e4e6814-21
0.328
MAR-TRE-b77b7921-90
0.325
MAR-TRE-74c6519b-39
0.325
MAR-TRE-d0525fbf-41
0.322
MAR-TRE-4b834d9a-22
0.322
MAR-TRE-3e4e6814-11
0.322
MAR-TRE-3e4e6814-76
0.322
MAR-TRE-b77b7921-4
0.322
MAR-TRE-f6f5f473-43
0.322
MAR-TRE-4b834d9a-2
0.321
MAR-TRE-67513f76-2
0.321
MAR-TRE-04c86cea-88
0.319
MAR-TRE-4b834d9a-6
0.319
MAR-TRE-3e4e6814-48
0.319
MAR-TRE-3e4e6814-72
0.319
MAR-TRE-f6f5f473-17
0.319
MAR-TRE-b77b7921-68
0.317
MAR-TRE-04c86cea-67
0.317
MAR-TRE-4b834d9a-5
0.316
MAR-TRE-f6f5f473-88
0.316
MAR-TRE-4b834d9a-3
0.316
MAR-TRE-f6f5f473-55
0.316
MAR-TRE-9c797165-15
0.315
MAR-TRE-4b834d9a-12
0.314
MAR-TRE-04c86cea-1
0.314
MAR-TRE-74c6519b-8
0.314
MAR-TRE-f6f5f473-21
0.314
MAR-TRE-04c86cea-80
0.313
MAR-TRE-7f7bb9f0-17
0.312
MAR-TRE-3e4e6814-25
0.311
MAR-TRE-d0525fbf-39
0.311
MAR-TRE-67513f76-91
0.310
MAR-TRE-4b834d9a-14
0.310
MAR-TRE-9c797165-40
0.310
MAR-TRE-67513f76-18
0.309
MAR-TRE-4b834d9a-19
0.309
MAR-TRE-3e4e6814-69
0.308
MAR-TRE-f6f5f473-22
0.308
MAR-TRE-4b834d9a-61
0.308
MAR-TRE-3e4e6814-12
0.307
MAR-TRE-67513f76-94
0.306