Molecular Properties | |
SMILES: | CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1 |
MW: | 291.08 |
Fraction sp3: | 0.64 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 67.01 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Filter6_benzyl_halide
aliphatic ester, not lactones
Ester
Long aliphatic chain
Alkyl Halide
MAR-TRE-87acfbcc-16
0.672
MAR-TRE-87acfbcc-13
0.559
MAR-TRE-87acfbcc-20
0.550
MAR-TRE-87acfbcc-15
0.550
MAR-TRE-87acfbcc-9
0.547
MAR-TRE-87acfbcc-41
0.525
MAR-TRE-87acfbcc-21
0.524
MAR-TRE-423310b6-21
0.522
MAR-TRE-87acfbcc-8
0.516
MAR-TRE-87acfbcc-22
0.500
MAR-TRE-87acfbcc-11
0.492
MAR-TRE-87acfbcc-91
0.484
MAR-TRE-87acfbcc-12
0.483
MAR-TRE-87acfbcc-67
0.478
MAR-TRE-87acfbcc-87
0.478
MAR-TRE-87acfbcc-7
0.476
MAR-TRE-87acfbcc-99
0.451
MAR-TRE-87acfbcc-47
0.446
MAR-TRE-423310b6-27
0.443
MAR-TRE-87acfbcc-79
0.443
MAR-TRE-87acfbcc-2
0.441
MAR-TRE-87acfbcc-53
0.431
MAR-TRE-87acfbcc-36
0.429
MAR-TRE-87acfbcc-38
0.422
MAR-TRE-87acfbcc-25
0.417
MAR-TRE-87acfbcc-51
0.417
MAR-TRE-87acfbcc-63
0.408
MAR-TRE-87acfbcc-5
0.405
MAR-TRE-87acfbcc-59
0.405
MAR-TRE-87acfbcc-95
0.403
MAR-TRE-87acfbcc-46
0.391
MAR-TRE-87acfbcc-48
0.388
MAR-TRE-87acfbcc-50
0.371
MAR-TRE-87acfbcc-35
0.370
MAR-TRE-87acfbcc-19
0.365
MAR-TRE-87acfbcc-86
0.364
MAR-TRE-87acfbcc-28
0.361
MAR-TRE-87acfbcc-70
0.358
MAR-TRE-87acfbcc-65
0.358
MAR-TRE-423310b6-88
0.352
MAR-TRE-87acfbcc-72
0.338
MAR-TRE-87acfbcc-83
0.338
MAR-TRE-87acfbcc-4
0.329
MAR-TRE-87acfbcc-27
0.324
MAR-TRE-87acfbcc-82
0.324
MAR-TRE-87acfbcc-32
0.324
MAR-TRE-87acfbcc-71
0.324
MAR-TRE-87acfbcc-61
0.321
MAR-TRE-a78003aa-96
0.316
MAR-TRE-87acfbcc-29
0.313
MAR-TRE-87acfbcc-49
0.310
MAR-TRE-87acfbcc-37
0.310
MAR-TRE-87acfbcc-55
0.310
MAR-TRE-87acfbcc-14
0.307
MAR-TRE-87acfbcc-62
0.306
MAR-TRE-87acfbcc-24
0.303
MAR-TRE-87acfbcc-90
0.302
MAR-TRE-87acfbcc-68
0.301
MAR-TRE-87acfbcc-10
0.299
MAR-TRE-87acfbcc-34
0.295
MAR-TRE-87acfbcc-1
0.292
MAR-TRE-87acfbcc-45
0.292
MAR-TRE-87acfbcc-58
0.289
MAR-TRE-87acfbcc-23
0.289
MAR-TRE-87acfbcc-81
0.289
MAR-TRE-87acfbcc-33
0.284
MAR-TRE-87acfbcc-31
0.282
MAR-TRE-a78003aa-63
0.278
MAR-TRE-87acfbcc-92
0.278
MAR-TRE-423310b6-23
0.276
MAR-TRE-87acfbcc-6
0.276
MAR-TRE-423310b6-57
0.274
MAR-TRE-87acfbcc-89
0.274
MAR-TRE-87acfbcc-98
0.274
MAR-TRE-a78003aa-13
0.272
MAR-TRE-87acfbcc-84
0.270
MAR-TRE-87acfbcc-100
0.267
MAR-TRE-87acfbcc-26
0.265
MAR-TRE-87acfbcc-3
0.264
MAR-TRE-87acfbcc-69
0.264
MAR-TRE-87acfbcc-44
0.263
MAR-TRE-87acfbcc-93
0.260
MAR-TRE-87acfbcc-94
0.259
MAR-TRE-87acfbcc-54
0.256
MAR-TRE-a78003aa-67
0.256
LON-WEI-ff7b210a-5
0.253
MAR-TRE-423310b6-75
0.253
MAR-TRE-a78003aa-33
0.250
MAR-TRE-e86a56b5-9
0.250
MAR-TRE-423310b6-9
0.250
MAR-TRE-87acfbcc-76
0.250
SAD-SAT-689b7d5a-10
0.247
MAR-TRE-66ac689e-84
0.247
MAR-TRE-423310b6-80
0.247
MAR-TRE-423310b6-73
0.243
MAR-TRE-85681e92-37
0.241
MAR-TRE-423310b6-39
0.241
MAR-TRE-a78003aa-28
0.241
MAR-TRE-85681e92-41
0.240
MAR-TRE-423310b6-7
0.240