Molecular Properties | |
SMILES: | CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1 |
MW: | 447.16 |
Fraction sp3: | 0.45 |
HBA: | 9 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 113.96 |
cLogP: | 1.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ester
MAR-TRE-c317dd82-27
0.686
MAR-TRE-c317dd82-81
0.392
MAR-TRE-be9ff7d2-16
0.344
MAR-TRE-c317dd82-23
0.333
MAR-TRE-c317dd82-7
0.330
MAR-TRE-4f781e27-67
0.327
MAR-TRE-e82e6c98-52
0.327
MAR-TRE-8190bb11-7
0.327
MAR-TRE-e82e6c98-56
0.320
MAR-TRE-e82e6c98-71
0.320
MAR-TRE-c317dd82-96
0.316
MAR-TRE-c317dd82-69
0.314
MAR-TRE-a9136c7b-17
0.314
MAR-TRE-8190bb11-100
0.314
MAR-TRE-c317dd82-67
0.312
MAR-TRE-c317dd82-13
0.311
MAR-TRE-e82e6c98-34
0.307
MAR-TRE-e82e6c98-42
0.305
MAR-TRE-a9136c7b-11
0.304
MAR-TRE-a9136c7b-16
0.301
MAR-TRE-be9ff7d2-29
0.298
MAR-TRE-a9136c7b-38
0.297
MAR-TRE-a9136c7b-65
0.292
MAR-TRE-799db12b-34
0.292
MAR-TRE-e82e6c98-75
0.290
MAR-TRE-c317dd82-18
0.290
MAR-TRE-c317dd82-45
0.289
MAR-TRE-8190bb11-87
0.288
MAR-TRE-8190bb11-69
0.287
MAR-TRE-be9ff7d2-98
0.287
MAR-TRE-be9ff7d2-54
0.286
MAR-TRE-66ac689e-34
0.286
MAR-TRE-92684b97-74
0.286
MAR-TRE-e82e6c98-12
0.284
MAR-TRE-e82e6c98-13
0.284
SAD-SAT-7d5528d9-1
0.282
MAR-TRE-e82e6c98-79
0.282
MAR-TRE-66ac689e-83
0.282
MAT-POS-b5746674-64
0.281
MAR-TRE-c317dd82-31
0.278
MAR-TRE-92684b97-76
0.277
MAR-TRE-be9ff7d2-12
0.276
MAR-TRE-c317dd82-90
0.276
MAR-TRE-be9ff7d2-35
0.276
MAR-TRE-c317dd82-12
0.275
MAR-TRE-e82e6c98-1
0.275
MAR-TRE-e82e6c98-16
0.275
MAR-TRE-a9136c7b-54
0.275
MAR-TRE-799db12b-94
0.275
MAR-TRE-66ac689e-7
0.274
MAR-TRE-a9136c7b-89
0.274
MAR-TRE-66ac689e-61
0.274
MAR-TRE-799db12b-64
0.273
MAR-LAB-ca4662a6-5
0.273
BEN-DND-93268d01-10
0.273
MAR-TRE-e82e6c98-80
0.273
MAR-TRE-c317dd82-22
0.272
MAR-TRE-e82e6c98-29
0.272
MAR-TRE-66ac689e-51
0.272
MAK-UNK-748f8b7a-11
0.272
MAR-TRE-be9ff7d2-46
0.271
MAR-TRE-66ac689e-89
0.271
MAR-TRE-a9136c7b-32
0.270
MAR-TRE-e82e6c98-55
0.270
MAR-TRE-c317dd82-34
0.269
MAR-TRE-c317dd82-16
0.269
MAR-TRE-a9136c7b-69
0.269
MAR-TRE-4f781e27-60
0.269
MAR-TRE-c317dd82-73
0.267
MAR-TRE-66ac689e-59
0.267
MAR-TRE-c317dd82-6
0.267
MAR-TRE-c317dd82-47
0.265
MAR-TRE-e82e6c98-68
0.265
MAR-TRE-be9ff7d2-36
0.265
MAR-TRE-4f781e27-86
0.265
MAR-TRE-8190bb11-73
0.264
MAR-TRE-799db12b-27
0.264
MAR-TRE-4f781e27-77
0.264
MAR-TRE-be9ff7d2-91
0.264
MAR-TRE-799db12b-8
0.264
MAR-TRE-be9ff7d2-56
0.263
MAR-TRE-e82e6c98-32
0.263
MAR-TRE-e82e6c98-47
0.263
MAR-TRE-e82e6c98-77
0.263
MAR-TRE-e82e6c98-11
0.262
MAR-TRE-66ac689e-31
0.262
MAR-TRE-66ac689e-40
0.262
MAR-TRE-c317dd82-37
0.262
MAR-TRE-799db12b-87
0.262
MAR-TRE-66ac689e-19
0.261
MAR-TRE-9d18ae8c-58
0.260
MAR-TRE-799db12b-63
0.260
MAR-TRE-e82e6c98-66
0.260
MAR-TRE-be9ff7d2-66
0.260
MAR-TRE-8190bb11-56
0.260
MAR-TRE-4f781e27-16
0.260
MAR-TRE-be9ff7d2-55
0.259
MAR-TRE-c317dd82-97
0.259
MAR-TRE-e82e6c98-38
0.259
MAR-TRE-be9ff7d2-60
0.259