Molecular Properties | |
SMILES: | C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O |
MW: | 279.04 |
Fraction sp3: | 0.56 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 101.07 |
cLogP: | 0.78 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
charged oxygen or sulfur atoms
Cations
Filter6_benzyl_halide
Filter22_sulfonium_salt
quaternary
Long aliphatic chain
Alkyl Halide
Tri_Pentavalent_S
MAR-TRE-87acfbcc-20
0.667
MAR-TRE-87acfbcc-91
0.648
MAR-TRE-87acfbcc-21
0.632
MAR-TRE-87acfbcc-67
0.627
MAR-TRE-87acfbcc-16
0.621
MAR-TRE-87acfbcc-41
0.611
MAR-TRE-87acfbcc-7
0.607
MAR-TRE-87acfbcc-22
0.600
MAR-TRE-87acfbcc-9
0.600
MAR-TRE-87acfbcc-15
0.579
MAR-TRE-87acfbcc-53
0.538
MAR-TRE-87acfbcc-79
0.518
MAR-TRE-87acfbcc-2
0.508
MAR-TRE-87acfbcc-25
0.500
MAR-TRE-87acfbcc-36
0.500
MAR-TRE-87acfbcc-63
0.492
MAR-TRE-87acfbcc-11
0.492
MAR-TRE-87acfbcc-38
0.492
MAR-TRE-87acfbcc-5
0.485
MAR-TRE-87acfbcc-59
0.485
MAR-TRE-87acfbcc-51
0.478
MAR-TRE-87acfbcc-97
0.478
MAR-TRE-87acfbcc-47
0.468
MAR-TRE-87acfbcc-12
0.458
MAR-TRE-87acfbcc-35
0.448
MAR-TRE-87acfbcc-13
0.435
MAR-TRE-87acfbcc-50
0.431
MAR-TRE-87acfbcc-46
0.431
MAR-TRE-87acfbcc-99
0.429
MAR-TRE-87acfbcc-19
0.420
MAR-TRE-87acfbcc-28
0.418
MAR-TRE-87acfbcc-8
0.400
MAR-TRE-87acfbcc-95
0.400
MAR-TRE-87acfbcc-86
0.381
MAR-TRE-87acfbcc-48
0.364
MAR-TRE-87acfbcc-71
0.358
MAR-TRE-87acfbcc-70
0.354
MAR-TRE-87acfbcc-72
0.352
MAR-TRE-87acfbcc-49
0.343
MAR-TRE-87acfbcc-62
0.338
MAR-TRE-87acfbcc-32
0.338
MAR-TRE-87acfbcc-83
0.333
MAR-TRE-87acfbcc-61
0.333
MAR-TRE-87acfbcc-58
0.319
MAR-TRE-87acfbcc-90
0.317
MAR-TRE-87acfbcc-100
0.314
MAR-TRE-87acfbcc-69
0.313
MAR-TRE-423310b6-56
0.311
MAR-TRE-87acfbcc-29
0.309
MAR-TRE-87acfbcc-65
0.305
MAR-TRE-87acfbcc-37
0.304
MAR-TRE-87acfbcc-55
0.304
MAR-TRE-423310b6-39
0.301
MAR-TRE-423310b6-36
0.300
MAR-TRE-87acfbcc-26
0.297
MAR-TRE-87acfbcc-68
0.296
MAR-TRE-87acfbcc-33
0.296
MAR-TRE-423310b6-24
0.292
MAR-TRE-87acfbcc-34
0.289
MAR-TRE-87acfbcc-6
0.288
MAR-TRE-87acfbcc-1
0.287
MAR-TRE-87acfbcc-4
0.286
MAR-TRE-87acfbcc-45
0.286
MAR-TRE-87acfbcc-23
0.284
MAR-TRE-87acfbcc-24
0.280
MAR-TRE-423310b6-42
0.279
MAR-TRE-87acfbcc-10
0.276
MAR-TRE-423310b6-72
0.275
MAR-TRE-423310b6-45
0.274
MAR-TRE-87acfbcc-3
0.274
MAR-TRE-87acfbcc-44
0.273
MAR-TRE-87acfbcc-92
0.271
MAR-TRE-87acfbcc-93
0.270
MAR-TRE-87acfbcc-85
0.270
MAR-TRE-87acfbcc-81
0.268
MAR-TRE-87acfbcc-89
0.268
MAR-TRE-87acfbcc-98
0.268
MAR-TRE-423310b6-7
0.268
MAR-TRE-87acfbcc-14
0.267
MAR-TRE-87acfbcc-82
0.267
MAR-TRE-87acfbcc-54
0.267
MAR-TRE-87acfbcc-27
0.267
MAR-TRE-87acfbcc-77
0.263
MAR-TRE-87acfbcc-76
0.260
MAR-TRE-423310b6-9
0.260
MAR-TRE-423310b6-82
0.257
MAR-TRE-423310b6-29
0.257
MAR-TRE-87acfbcc-42
0.256
MAR-TRE-87acfbcc-74
0.256
MAR-TRE-423310b6-16
0.253
MAR-TRE-87acfbcc-94
0.253
MAR-TRE-423310b6-57
0.250
MAR-TRE-87acfbcc-31
0.247
MAR-TRE-87acfbcc-52
0.247
MAR-TRE-be9ff7d2-84
0.244
MAR-TRE-66ac689e-81
0.244
MAR-TRE-423310b6-53
0.244
MAR-TRE-87acfbcc-39
0.244
MAR-TRE-423310b6-83
0.243
MAR-TRE-a78003aa-91
0.243