Molecular Properties | |
SMILES: | COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1 |
MW: | 313.09 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 64.11 |
cLogP: | 2.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-92684b97-2
0.430
MAR-TRE-92684b97-68
0.430
MAR-TRE-66ac689e-57
0.423
MAR-TRE-799db12b-94
0.420
MAR-TRE-66ac689e-18
0.412
MAR-TRE-799db12b-47
0.407
MAR-TRE-66ac689e-79
0.402
MAR-TRE-799db12b-46
0.402
MAR-TRE-a9136c7b-59
0.395
MAR-TRE-9d18ae8c-94
0.395
MAR-TRE-9d18ae8c-60
0.395
MAR-TRE-799db12b-50
0.393
MAR-TRE-9d18ae8c-17
0.391
MAR-TRE-799db12b-80
0.388
MAR-TRE-66ac689e-97
0.388
MAR-TRE-a9136c7b-69
0.386
MAR-TRE-c317dd82-94
0.386
MAR-TRE-8190bb11-11
0.383
MAR-TRE-9d18ae8c-59
0.380
MAR-TRE-4f781e27-71
0.379
MAR-TRE-9d18ae8c-24
0.374
MAR-TRE-4f781e27-40
0.373
MAR-TRE-92684b97-71
0.373
MAR-TRE-66ac689e-95
0.373
MAR-TRE-a9136c7b-49
0.372
MAR-TRE-92684b97-86
0.369
MAR-TRE-66ac689e-80
0.369
MAR-TRE-9d18ae8c-40
0.369
MAR-TRE-9d18ae8c-97
0.369
MAR-TRE-92684b97-98
0.367
MAR-TRE-92684b97-85
0.365
MAR-TRE-a9136c7b-98
0.365
MAR-TRE-e82e6c98-13
0.365
MAR-TRE-a9136c7b-46
0.364
MAR-TRE-4f781e27-91
0.361
MAR-TRE-66ac689e-41
0.361
MAR-TRE-8190bb11-70
0.360
MAR-TRE-e82e6c98-46
0.360
MAR-TRE-c317dd82-48
0.359
MAR-TRE-8190bb11-35
0.359
MAR-TRE-9d18ae8c-19
0.359
MAR-TRE-92684b97-87
0.358
MAR-TRE-92684b97-56
0.358
MAR-TRE-be9ff7d2-48
0.358
MAR-TRE-4f781e27-86
0.357
MAR-TRE-a9136c7b-58
0.356
MAR-TRE-4f781e27-14
0.353
MAR-TRE-9d18ae8c-28
0.353
MAR-TRE-4f781e27-56
0.352
MAR-TRE-e82e6c98-70
0.350
MAR-TRE-9d18ae8c-21
0.349
MAR-TRE-9d18ae8c-85
0.349
MAR-TRE-8190bb11-47
0.349
MAR-TRE-4f781e27-45
0.349
MAR-TRE-66ac689e-68
0.349
MAR-TRE-799db12b-85
0.348
MAR-TRE-66ac689e-62
0.346
MAR-TRE-92684b97-77
0.345
MAR-TRE-9d18ae8c-8
0.345
MAR-TRE-4f781e27-44
0.345
MAR-TRE-66ac689e-84
0.345
MAR-TRE-66ac689e-87
0.344
MAR-TRE-8190bb11-67
0.344
MAR-TRE-e82e6c98-77
0.341
MAR-TRE-a9136c7b-70
0.341
MAR-TRE-4f781e27-51
0.341
MAR-TRE-8190bb11-90
0.341
MAR-TRE-9d18ae8c-51
0.341
MAR-TRE-8190bb11-93
0.341
MAR-TRE-4f781e27-93
0.341
MAR-TRE-a9136c7b-71
0.341
MAR-TRE-66ac689e-49
0.337
MAR-TRE-4f781e27-73
0.337
MAR-TRE-a9136c7b-33
0.337
MAR-TRE-66ac689e-93
0.337
MAR-TRE-799db12b-31
0.337
MAR-TRE-4f781e27-4
0.337
MAR-TRE-9d18ae8c-80
0.337
MAR-TRE-66ac689e-92
0.337
MAR-TRE-8190bb11-6
0.337
MAR-TRE-92684b97-92
0.337
MAR-TRE-a9136c7b-91
0.333
MAR-TRE-799db12b-63
0.333
MAR-TRE-4f781e27-27
0.333
MAR-TRE-92684b97-1
0.333
MAR-TRE-799db12b-32
0.333
MAR-TRE-799db12b-79
0.333
MAR-TRE-8190bb11-10
0.333
MAR-TRE-4f781e27-9
0.330
MAR-TRE-4f781e27-69
0.330
MAR-TRE-9d18ae8c-50
0.330
MAR-TRE-9d18ae8c-99
0.330
MAR-TRE-a9136c7b-55
0.330
MAR-TRE-66ac689e-71
0.330
MAR-TRE-4f781e27-29
0.329
MAR-TRE-be9ff7d2-3
0.329
MAR-TRE-e82e6c98-71
0.329
MAR-TRE-8190bb11-97
0.329
MAR-TRE-e82e6c98-30
0.329
MAR-TRE-799db12b-78
0.326