Molecular Properties | |
SMILES: | COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC |
MW: | 317.08 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 73.34 |
cLogP: | 1.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thiocarbonyls
thioamide
Thiocarbonyl_group
MAR-TRE-a9136c7b-49
0.410
MAR-TRE-be9ff7d2-94
0.403
MAR-TRE-92684b97-66
0.397
MAR-TRE-66ac689e-87
0.395
MAR-TRE-8190bb11-95
0.392
MAR-TRE-8190bb11-68
0.390
MAR-TRE-799db12b-32
0.367
MAR-TRE-8190bb11-18
0.365
MAR-TRE-4f781e27-58
0.362
MAR-TRE-e86a56b5-91
0.361
MAR-TRE-8190bb11-78
0.359
MAR-TRE-799db12b-78
0.357
MAR-TRE-66ac689e-23
0.355
MAR-TRE-e82e6c98-14
0.354
MAR-TRE-92684b97-26
0.351
MAR-TRE-799db12b-79
0.350
MAR-TRE-a9136c7b-13
0.348
MAR-TRE-c317dd82-21
0.347
MAR-TRE-a9136c7b-92
0.346
MAR-TRE-66ac689e-38
0.346
MAR-TRE-be9ff7d2-86
0.346
MAR-TRE-8190bb11-58
0.346
MAR-TRE-e82e6c98-58
0.346
MAR-TRE-799db12b-5
0.346
MAR-TRE-c317dd82-38
0.344
MAR-TRE-799db12b-84
0.342
MAR-TRE-66ac689e-15
0.342
MAR-TRE-be9ff7d2-64
0.341
MAR-TRE-a9136c7b-70
0.341
MAR-TRE-4f781e27-37
0.341
MAR-TRE-36bf7dba-44
0.341
MAR-TRE-4f781e27-60
0.341
MAR-TRE-a9136c7b-32
0.341
MAR-TRE-e82e6c98-72
0.338
MAR-TRE-4f781e27-80
0.337
MAR-TRE-8190bb11-85
0.333
MAR-TRE-4f781e27-25
0.333
MAR-TRE-92684b97-96
0.333
MAR-TRE-799db12b-41
0.333
MAR-TRE-a9136c7b-98
0.333
MAR-TRE-66ac689e-88
0.333
MAR-TRE-be9ff7d2-73
0.330
MAR-TRE-be9ff7d2-3
0.329
MAR-TRE-e82e6c98-9
0.329
MAR-TRE-be9ff7d2-36
0.329
MAR-TRE-a9136c7b-10
0.326
MAR-TRE-4f781e27-18
0.326
MAR-TRE-66ac689e-97
0.325
MAR-TRE-92684b97-11
0.325
MAR-TRE-e82e6c98-7
0.325
MAR-TRE-92684b97-78
0.324
MAR-TRE-8190bb11-76
0.322
MAR-TRE-92684b97-92
0.322
MAR-TRE-4f781e27-56
0.321
MAR-TRE-92684b97-61
0.321
MAR-TRE-4f781e27-35
0.321
MAR-TRE-a9136c7b-81
0.321
MAR-TRE-799db12b-66
0.321
MAR-TRE-66ac689e-28
0.321
MAR-TRE-be9ff7d2-49
0.321
MAR-TRE-66ac689e-57
0.321
MAR-TRE-66ac689e-86
0.321
MAR-TRE-4f781e27-26
0.319
MAR-TRE-8190bb11-38
0.318
MAR-TRE-799db12b-87
0.318
MAR-TRE-4f781e27-88
0.318
MAR-TRE-8190bb11-74
0.317
MAR-TRE-c317dd82-99
0.317
MAR-TRE-be9ff7d2-40
0.317
MAR-TRE-66ac689e-98
0.317
MAR-TRE-4f781e27-16
0.317
MAR-TRE-e82e6c98-76
0.316
MAR-TRE-be9ff7d2-25
0.316
MAR-TRE-9d18ae8c-87
0.316
MAR-TRE-8190bb11-24
0.316
MAR-TRE-66ac689e-75
0.316
MAR-TRE-4f781e27-78
0.316
MAR-TRE-4f781e27-69
0.315
MAR-TRE-8190bb11-67
0.314
MAR-TRE-8190bb11-70
0.314
MAR-TRE-c317dd82-14
0.314
MAR-TRE-66ac689e-89
0.314
MAR-TRE-9d18ae8c-99
0.313
MAR-TRE-8190bb11-97
0.312
MAR-TRE-e82e6c98-19
0.312
MAR-TRE-92684b97-77
0.312
MAR-TRE-66ac689e-18
0.312
MAR-TRE-be9ff7d2-65
0.312
MAR-TRE-66ac689e-11
0.310
MAR-TRE-e82e6c98-97
0.310
MAR-TRE-a9136c7b-78
0.310
MAR-TRE-4f781e27-20
0.310
MAR-TRE-4f781e27-57
0.310
MAR-TRE-799db12b-90
0.310
MAR-TRE-4f781e27-83
0.310
MAR-TRE-74c6519b-46
0.310
MAR-TRE-92684b97-14
0.310
MAR-TRE-92684b97-88
0.309
MAR-TRE-799db12b-47
0.309
MAR-TRE-be9ff7d2-44
0.309