Molecular Properties | |
SMILES: | O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1 |
MW: | 396.03 |
Fraction sp3: | 0.12 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 67.77 |
cLogP: | 4.35 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3242608304 |
MolPort: | MolPort-001-603-272 |
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-66
0.611
KEI-TRE-d5e2018a-62
0.427
MAR-TRE-74c6519b-35
0.398
JOH-IMS-62aeb97d-5
0.378
MAR-TRE-67513f76-81
0.370
MAK-UNK-ca11b4f7-1
0.360
MAR-TRE-b77b7921-78
0.356
MAR-TRE-2fd8122f-99
0.352
ALE-HEI-f28a35b5-14
0.350
SAN-PRS-52b81272-2
0.346
DAR-DIA-842b4336-10
0.345
DAR-DIA-842b4336-14
0.341
MAR-TRE-67513f76-93
0.341
MED-UNK-e6e8ef8a-4
0.341
MAR-TRE-9c797165-52
0.341
ALE-HEI-f28a35b5-5
0.337
MED-UNK-e6e8ef8a-5
0.337
DAR-DIA-842b4336-12
0.337
DAR-DIA-842b4336-13
0.337
MAR-TRE-04c86cea-71
0.337
MAR-TRE-f6f5f473-85
0.337
MAR-TRE-2fd8122f-37
0.333
MED-UNK-e6e8ef8a-2
0.333
AUS-ARG-7cfdce8f-11
0.333
FRA-FAC-9ed5a63a-2
0.333
CHA-MCP-85291e1d-4
0.333
MAR-TRE-67513f76-55
0.333
MAK-UNK-a7b37c5e-5
0.333
MAR-TRE-04c86cea-96
0.330
MAR-TRE-2fd8122f-32
0.330
MAR-TRE-04c86cea-97
0.330
CHA-MCP-85291e1d-2
0.330
MAR-TRE-f6f5f473-71
0.327
MAR-TRE-2fd8122f-39
0.327
MAR-TRE-2fd8122f-47
0.327
DAR-DIA-23aa0b97-16
0.326
MAK-UNK-c749d764-17
0.326
FRA-FAC-9ed5a63a-1
0.326
AAR-POS-d2a4d1df-13
0.326
ALE-HEI-f28a35b5-9
0.326
SAD-SAT-24589cd1-4
0.325
TAM-UNI-c140e31a-12
0.324
MAR-TRE-d0525fbf-33
0.324
MAR-TRE-3e4e6814-66
0.323
MAR-TRE-67513f76-22
0.323
MAR-TRE-d0525fbf-64
0.323
MAR-TRE-2fd8122f-78
0.322
DAR-DIA-842b4336-11
0.322
EDG-MED-0da5ad92-2
0.322
MAK-UNK-a7b37c5e-4
0.321
TAM-UNI-c140e31a-6
0.320
MAR-TRE-9c797165-94
0.319
MAR-TRE-9c797165-22
0.317
MAR-TRE-9c797165-14
0.316
MAR-TRE-9c797165-57
0.316
MAR-TRE-b77b7921-74
0.316
MAR-TRE-3e4e6814-50
0.315
MAR-TRE-7f7bb9f0-49
0.315
CHR-SOS-f7373dd1-5
0.315
MAR-TRE-9c797165-95
0.314
MAR-TRE-67513f76-69
0.314
MAR-TRE-2fd8122f-43
0.313
MAR-TRE-3e4e6814-65
0.313
MAR-TRE-04c86cea-93
0.313
CHR-SOS-e960e883-3
0.313
KEI-TRE-d5e2018a-14
0.312
CHR-SOS-59746812-1
0.312
MAR-TRE-7f7bb9f0-56
0.311
MAK-UNK-d1e89583-5
0.311
MAR-TRE-7f7bb9f0-58
0.311
MAK-UNK-d1e89583-2
0.310
MAK-UNK-a7b37c5e-1
0.310
MAR-TRE-0fda4e82-63
0.310
CHR-SOS-70e4c98a-7
0.310
MAR-TRE-2fd8122f-68
0.309
MAR-TRE-2fd8122f-72
0.309
MAR-TRE-f5c2d31c-97
0.309
CHR-SOS-59746812-5
0.309
MAR-TRE-67513f76-13
0.309
NAU-LAT-64f4b287-10
0.309
MAR-TRE-2fd8122f-100
0.308
CHR-SOS-f7373dd1-2
0.308
MAR-TRE-2fd8122f-57
0.308
KEI-TRE-d5e2018a-2
0.308
MAR-TRE-4b834d9a-59
0.307
CHR-SOS-e960e883-2
0.307
MED-UNK-e6e8ef8a-6
0.307
MAR-TRE-3e4e6814-28
0.306
MAR-TRE-2fd8122f-45
0.306
CHR-SOS-b301fc01-3
0.306
MAR-TRE-9c797165-21
0.306
MAR-TRE-67513f76-92
0.306
WIL-UNI-1faa9b10-8
0.306
MAR-TRE-3e4e6814-67
0.305
CHR-SOS-f7373dd1-4
0.304
MAR-TRE-7f7bb9f0-46
0.304
DAR-DIA-23aa0b97-17
0.304
MAR-TRE-74c6519b-47
0.304
MAR-TRE-67513f76-73
0.304
DAR-DIA-842b4336-15
0.304