Molecular Properties | |
SMILES: | COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC |
MW: | 387.13 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 80.76 |
cLogP: | 1.9 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5694154196 |
MolPort: | MolPort-007-676-893 |
MAR-TRE-4b834d9a-53
0.588
MAR-TRE-4b834d9a-70
0.585
MAR-TRE-4b834d9a-94
0.579
MAR-TRE-d0525fbf-69
0.579
MAR-TRE-d0525fbf-52
0.557
MAR-TRE-67513f76-19
0.553
MAR-TRE-7f7bb9f0-88
0.552
MAR-TRE-9c797165-29
0.536
MAR-TRE-74c6519b-93
0.531
MAR-TRE-67513f76-29
0.495
MAR-TRE-74c6519b-98
0.423
MAR-TRE-d0525fbf-80
0.418
MAR-TRE-4b834d9a-66
0.411
MAR-TRE-3e4e6814-84
0.408
MAR-TRE-9c797165-64
0.394
MAR-TRE-74c6519b-45
0.391
MAR-TRE-b77b7921-48
0.384
MAR-TRE-d0525fbf-70
0.381
MAR-TRE-3e4e6814-97
0.376
MAR-TRE-d0525fbf-24
0.366
MAR-TRE-4b834d9a-98
0.364
MAR-TRE-9c797165-50
0.364
MAR-TRE-3e4e6814-72
0.355
MAR-TRE-3e4e6814-24
0.330
MAR-TRE-b77b7921-24
0.325
MAR-TRE-3e4e6814-17
0.316
MAR-TRE-b77b7921-21
0.314
MAR-TRE-2fd8122f-74
0.313
MAR-TRE-74c6519b-72
0.311
MAR-TRE-04c86cea-18
0.310
MAR-TRE-67513f76-50
0.306
MAR-TRE-b77b7921-68
0.306
MAR-TRE-b77b7921-31
0.305
MAR-TRE-04c86cea-15
0.305
MAR-TRE-7f7bb9f0-51
0.305
MAR-TRE-74c6519b-60
0.304
MAR-TRE-74c6519b-46
0.304
MAR-TRE-74c6519b-82
0.301
MAR-TRE-4b834d9a-91
0.300
MAR-TRE-d0525fbf-39
0.299
MAR-TRE-74c6519b-77
0.292
MAR-TRE-d0525fbf-6
0.292
MAR-TRE-b77b7921-47
0.290
MAR-TRE-74c6519b-67
0.289
MAR-TRE-d0525fbf-8
0.289
MAR-TRE-4b834d9a-58
0.288
MAR-TRE-d0525fbf-23
0.287
MAT-POS-b5746674-4
0.286
MAR-TRE-d0525fbf-71
0.285
MAR-TRE-9c797165-25
0.284
MAR-TRE-67513f76-18
0.284
MAR-TRE-04c86cea-58
0.283
MAR-TRE-7f7bb9f0-73
0.282
MAR-TRE-d0525fbf-79
0.282
MAR-TRE-3e4e6814-21
0.282
MAR-TRE-b77b7921-2
0.282
MAR-TRE-4b834d9a-39
0.282
MAR-TRE-3e4e6814-2
0.281
MAR-TRE-04c86cea-12
0.281
MAR-TRE-04c86cea-27
0.281
MAR-TRE-4b834d9a-3
0.281
MAR-TRE-d0525fbf-9
0.280
MAR-TRE-d0525fbf-37
0.280
MAR-TRE-3e4e6814-18
0.279
MAR-TRE-67513f76-34
0.279
MAR-TRE-04c86cea-33
0.279
MAR-TRE-04c86cea-70
0.277
MAR-TRE-3159af1a-88
0.277
MAR-TRE-4b834d9a-8
0.277
MAR-TRE-d0525fbf-68
0.276
MAR-TRE-4b834d9a-23
0.276
MAR-TRE-2fd8122f-43
0.275
MAR-TRE-7f7bb9f0-3
0.275
MAR-TRE-7f7bb9f0-70
0.275
MAR-TRE-d0525fbf-38
0.275
MAR-TRE-9c797165-78
0.274
MAR-TRE-67513f76-10
0.274
MAR-TRE-d0525fbf-43
0.274
MAR-TRE-f6f5f473-24
0.273
MAR-TRE-7f7bb9f0-39
0.271
MAR-TRE-d0525fbf-22
0.270
MAR-TRE-9c797165-81
0.270
MAR-TRE-f6f5f473-7
0.270
MAR-TRE-9c797165-53
0.270
MAR-TRE-9c797165-54
0.270
MAR-TRE-d0525fbf-28
0.270
MAR-TRE-04c86cea-56
0.269
MAR-TRE-b77b7921-61
0.268
MAR-TRE-36bf7dba-44
0.267
MAR-TRE-d0525fbf-57
0.266
MAR-TRE-4b834d9a-83
0.264
MAR-TRE-f6f5f473-22
0.264
MAR-TRE-7f7bb9f0-1
0.264
MAR-TRE-67513f76-5
0.264
MAR-TRE-4b834d9a-2
0.263
MAR-TRE-9c797165-74
0.263
MAR-TRE-d0525fbf-3
0.262
MAR-TRE-7f7bb9f0-60
0.262
MAR-TRE-b77b7921-19
0.262
MAR-TRE-04c86cea-20
0.262