Molecular Properties | |
SMILES: | O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1 |
MW: | 332.09 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 92.26 |
cLogP: | 1.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-66ac689e-31
0.587
MAR-TRE-92684b97-55
0.519
MAR-TRE-8190bb11-4
0.463
MAR-TRE-4f781e27-47
0.458
MAR-TRE-9d18ae8c-2
0.450
MAR-TRE-9d18ae8c-18
0.446
MAR-TRE-799db12b-2
0.446
MAR-TRE-4f781e27-2
0.440
MAR-TRE-9d18ae8c-7
0.435
MAR-TRE-9d18ae8c-11
0.430
MAR-TRE-799db12b-14
0.425
MAR-TRE-a9136c7b-57
0.424
MAR-TRE-799db12b-43
0.424
MAR-TRE-9d18ae8c-10
0.420
MAR-TRE-799db12b-3
0.412
MAR-TRE-799db12b-34
0.407
MAR-TRE-66ac689e-76
0.400
MAR-TRE-a9136c7b-42
0.400
MAR-TRE-a9136c7b-11
0.398
MAR-TRE-799db12b-51
0.398
MAR-TRE-66ac689e-37
0.398
MAR-TRE-799db12b-39
0.398
MAR-TRE-799db12b-33
0.395
MAR-TRE-92684b97-6
0.393
MAR-TRE-9d18ae8c-34
0.393
MAR-TRE-9d18ae8c-53
0.393
MAR-TRE-9d18ae8c-52
0.391
MAR-TRE-799db12b-16
0.388
MAR-TRE-799db12b-27
0.388
MAR-TRE-799db12b-25
0.386
MAR-TRE-9d18ae8c-16
0.385
MAR-TRE-9d18ae8c-43
0.382
MAR-TRE-799db12b-24
0.379
MAR-TRE-66ac689e-25
0.379
MAR-TRE-9d18ae8c-54
0.379
MAR-TRE-799db12b-97
0.378
MAR-TRE-66ac689e-8
0.376
MAR-TRE-799db12b-4
0.376
MAR-TRE-799db12b-86
0.375
MAR-TRE-9d18ae8c-30
0.375
MAR-TRE-799db12b-76
0.370
MAR-TRE-9d18ae8c-58
0.369
MAR-TRE-66ac689e-7
0.368
MAR-TRE-799db12b-37
0.367
MAR-TRE-66ac689e-73
0.365
MAR-TRE-66ac689e-10
0.363
MAR-TRE-c317dd82-23
0.362
MAR-TRE-9d18ae8c-36
0.360
MAR-TRE-9d18ae8c-49
0.359
MAR-TRE-9d18ae8c-9
0.356
MAR-TRE-9d18ae8c-15
0.354
MAR-TRE-66ac689e-51
0.353
MAR-TRE-4f781e27-43
0.345
MAR-TRE-92684b97-89
0.345
SAD-SAT-24589cd1-2
0.341
MAR-TRE-66ac689e-72
0.341
MAR-TRE-8190bb11-7
0.341
MAR-TRE-9d18ae8c-77
0.337
WIL-UNI-5578df48-30
0.337
MAR-TRE-8190bb11-34
0.333
MAR-TRE-66ac689e-83
0.333
MAR-TRE-4f781e27-98
0.330
MAR-TRE-c317dd82-56
0.330
MAR-TRE-4f781e27-1
0.330
RAL-MED-2de63afb-8
0.330
MAR-TRE-c317dd82-16
0.330
MAR-TRE-c317dd82-68
0.329
MED-COV-4280ac29-1
0.327
MAK-UNK-987948f6-11
0.326
MAR-TRE-4f781e27-56
0.326
MAR-TRE-8190bb11-69
0.326
MAR-TRE-4f781e27-12
0.325
MAR-TRE-e82e6c98-80
0.325
MAR-TRE-c317dd82-45
0.323
MAR-TRE-799db12b-17
0.323
MAR-TRE-9d18ae8c-86
0.323
MAR-TRE-799db12b-69
0.323
MAR-TRE-66ac689e-40
0.322
MAR-TRE-66ac689e-88
0.321
MAR-TRE-4f781e27-49
0.321
MAR-TRE-799db12b-48
0.319
MAR-TRE-be9ff7d2-46
0.319
MAR-TRE-e82e6c98-38
0.319
MAR-TRE-9d18ae8c-29
0.318
MAR-TRE-9d18ae8c-47
0.318
MAR-TRE-66ac689e-2
0.318
MAR-TRE-4f781e27-29
0.318
SAD-SAT-f0a2747f-4
0.316
MAR-TRE-9d18ae8c-65
0.316
MAR-TRE-e82e6c98-24
0.316
MAR-TRE-799db12b-93
0.315
MAR-TRE-66ac689e-65
0.315
MAR-TRE-c317dd82-59
0.315
MAR-TRE-8190bb11-90
0.315
MAR-TRE-a9136c7b-34
0.315
MAR-TRE-66ac689e-43
0.315
MAR-TRE-e82e6c98-47
0.313
MAR-TRE-92684b97-66
0.313
MAK-UNK-10799360-32
0.312
MAK-UNK-e4a48a85-8
0.312