Molecular Properties | |
SMILES: | COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC |
MW: | 450.1 |
Fraction sp3: | 0.2 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 86.23 |
cLogP: | 4.31 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6195338242 |
MolPort: | MolPort-001-993-234 |
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-51
0.611
KEI-TRE-d5e2018a-62
0.446
KEI-TRE-d5e2018a-39
0.398
KEI-TRE-d5e2018a-75
0.383
MAR-TRE-3e4e6814-50
0.383
KEI-TRE-d5e2018a-2
0.381
KEI-TRE-d5e2018a-18
0.376
KEI-TRE-d5e2018a-87
0.374
MAR-TRE-4b834d9a-79
0.367
KEI-TRE-d5e2018a-33
0.364
MAR-TRE-9c797165-95
0.361
KEI-TRE-d5e2018a-54
0.359
MAR-TRE-67513f76-55
0.356
MAR-TRE-2fd8122f-100
0.355
JOH-IMS-62aeb97d-5
0.354
MAR-TRE-74c6519b-63
0.353
KEI-TRE-d5e2018a-67
0.352
KEI-TRE-d5e2018a-50
0.351
KEI-TRE-d5e2018a-80
0.350
MAR-TRE-f5c2d31c-97
0.347
MAR-TRE-7f7bb9f0-6
0.346
MAR-TRE-67513f76-81
0.346
KEI-TRE-d5e2018a-93
0.345
KEI-TRE-d5e2018a-59
0.342
MAR-TRE-2fd8122f-35
0.342
MAR-TRE-67513f76-93
0.337
MAR-TRE-3e4e6814-6
0.337
KEI-TRE-d5e2018a-78
0.336
KEI-TRE-d5e2018a-31
0.336
MAR-TRE-74c6519b-56
0.333
KEI-TRE-d5e2018a-88
0.333
MAR-TRE-2fd8122f-11
0.330
KEI-TRE-d5e2018a-95
0.330
MAR-TRE-d0525fbf-92
0.330
CHA-MCP-85291e1d-4
0.330
MAK-UNK-a7b37c5e-5
0.330
MAR-TRE-74c6519b-35
0.327
KEI-TRE-d5e2018a-92
0.327
MAR-TRE-7f7bb9f0-90
0.327
SAN-PRS-52b81272-2
0.326
MAR-TRE-2fd8122f-74
0.325
MED-UNK-e6e8ef8a-4
0.323
MAK-UNK-c749d764-17
0.323
MAK-UNK-ca11b4f7-1
0.321
MAR-TRE-2fd8122f-55
0.321
MAR-TRE-d0525fbf-33
0.321
MAR-TRE-f6f5f473-85
0.321
MAR-TRE-3e4e6814-66
0.321
MAR-TRE-d0525fbf-64
0.320
DAR-DIA-842b4336-11
0.319
MED-UNK-e6e8ef8a-5
0.319
MAK-UNK-a7b37c5e-4
0.319
MAR-TRE-2fd8122f-37
0.317
MAR-TRE-04c86cea-96
0.315
KEI-TRE-d5e2018a-53
0.315
ALE-HEI-f28a35b5-14
0.315
MAR-TRE-9c797165-57
0.314
CHA-MCP-85291e1d-1
0.314
CHA-MCP-85291e1d-2
0.313
MAR-TRE-04c86cea-97
0.313
MAR-TRE-d0525fbf-84
0.312
MAR-TRE-f6f5f473-71
0.312
MAR-TRE-f5c2d31c-15
0.312
KEI-TRE-d5e2018a-84
0.312
MAR-TRE-2fd8122f-47
0.311
MAR-TRE-3e4e6814-65
0.311
MAR-TRE-2fd8122f-39
0.311
CHA-MCP-85291e1d-5
0.310
MAR-TRE-7f7bb9f0-58
0.309
TAM-UNI-c140e31a-12
0.309
DAR-DIA-23aa0b97-16
0.309
MAR-TRE-67513f76-22
0.308
MAR-TRE-04c86cea-71
0.308
MAR-TRE-4b834d9a-43
0.308
KEI-TRE-d5e2018a-4
0.308
KEI-TRE-d5e2018a-58
0.308
SAD-SAT-24589cd1-4
0.308
SAD-SAT-cefd50cc-7
0.307
NAU-LAT-64f4b287-10
0.307
MAR-TRE-2fd8122f-57
0.306
MAR-TRE-2fd8122f-78
0.306
ALE-HEI-f28a35b5-5
0.305
EDG-MED-0da5ad92-2
0.305
MAR-TRE-74c6519b-19
0.305
MAR-TRE-67513f76-92
0.305
MAR-TRE-2fd8122f-76
0.305
MAR-TRE-3e4e6814-28
0.305
MAK-UNK-c749d764-23
0.304
MAR-TRE-9c797165-94
0.304
MAR-TRE-74c6519b-46
0.304
KEI-TRE-d5e2018a-44
0.304
MAR-TRE-d0525fbf-55
0.304
KEI-TRE-d5e2018a-64
0.304
DAR-DIA-23aa0b97-17
0.303
MAR-TRE-7f7bb9f0-46
0.303
MAR-TRE-67513f76-73
0.303
ANN-UNI-26382800-5
0.303
MAR-TRE-3e4e6814-79
0.303
TAM-UNI-c140e31a-13
0.303
MAR-TRE-3e4e6814-8
0.303