Molecular Properties | |
SMILES: | Cn1ccn(C(CSCC(N)C(=O)O)C(=O)O)c1=[Au+]Cl |
MW: | 505.01 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 110.48 |
cLogP: | 0.37 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
too many COOH groups (>1)
amino acid
unacceptable atoms
Long aliphatic chain
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-86
0.516
MAR-TRE-4f39ef4a-78
0.508
MAR-TRE-4f39ef4a-89
0.508
MAR-TRE-4f39ef4a-67
0.508
MAR-TRE-4f39ef4a-44
0.492
MAR-TRE-4f39ef4a-68
0.485
MAR-TRE-4f39ef4a-62
0.484
MAR-TRE-d3c2bf0e-46
0.482
MAR-TRE-4f39ef4a-24
0.478
MAR-TRE-4f39ef4a-32
0.477
MAR-TRE-4f39ef4a-40
0.477
MAR-TRE-4f39ef4a-48
0.470
MAR-TRE-4f39ef4a-54
0.470
MAR-TRE-4f39ef4a-61
0.469
MAR-TRE-4f39ef4a-29
0.457
MAR-TRE-4f39ef4a-11
0.456
MAR-TRE-4f39ef4a-21
0.456
MAR-TRE-4f39ef4a-10
0.449
MAR-TRE-4f39ef4a-30
0.443
MAR-TRE-4f39ef4a-13
0.443
MAR-TRE-4f39ef4a-52
0.423
MAR-TRE-d3c2bf0e-22
0.404
MAR-TRE-4f39ef4a-88
0.403
MAR-TRE-4f39ef4a-5
0.397
MAR-TRE-4f39ef4a-83
0.397
MAR-TRE-d3c2bf0e-26
0.397
MAR-TRE-4f39ef4a-50
0.388
MAR-TRE-4f39ef4a-51
0.388
MAR-TRE-d3c2bf0e-44
0.386
MAR-TRE-4f39ef4a-34
0.386
MAR-TRE-d3c2bf0e-28
0.383
MAR-TRE-4f39ef4a-31
0.383
MAR-TRE-4f39ef4a-57
0.383
MAR-TRE-4f39ef4a-26
0.378
MAR-TRE-4f39ef4a-59
0.373
MAR-TRE-4f39ef4a-66
0.373
MAR-TRE-4f39ef4a-63
0.365
MAR-TRE-d3c2bf0e-12
0.357
MAR-TRE-4f39ef4a-90
0.356
MAR-TRE-d3c2bf0e-45
0.355
MAR-TRE-4f39ef4a-9
0.349
MAR-TRE-4f39ef4a-69
0.338
MAR-TRE-d3c2bf0e-14
0.333
MAR-TRE-d3c2bf0e-40
0.333
MAR-TRE-d3c2bf0e-74
0.333
MAR-TRE-d3c2bf0e-25
0.328
MAR-TRE-4f39ef4a-6
0.324
MAR-TRE-d3c2bf0e-11
0.319
MAR-TRE-4f39ef4a-75
0.319
MAR-TRE-d3c2bf0e-43
0.306
MAR-TRE-4f39ef4a-74
0.303
MAR-TRE-4f39ef4a-23
0.301
MAR-TRE-4f39ef4a-76
0.297
MAR-TRE-d3c2bf0e-80
0.297
MAR-TRE-4f39ef4a-80
0.296
MAR-TRE-4f39ef4a-15
0.294
MAR-TRE-36bf7dba-1
0.293
MAR-TRE-4f39ef4a-14
0.293
MAR-TRE-4f39ef4a-71
0.292
MAR-TRE-d3c2bf0e-71
0.290
MAR-TRE-4f39ef4a-53
0.290
MAR-TRE-423310b6-31
0.286
MAR-TRE-4f39ef4a-25
0.286
MAR-TRE-4f39ef4a-18
0.284
MAR-TRE-aca67d11-80
0.284
MAR-TRE-4f39ef4a-82
0.278
MAR-TRE-4f39ef4a-43
0.278
MAR-TRE-d3c2bf0e-50
0.277
MAR-TRE-4f39ef4a-56
0.276
MAR-TRE-d3c2bf0e-18
0.276
MAR-TRE-4f39ef4a-70
0.274
MAR-TRE-36bf7dba-22
0.273
MAR-TRE-4f39ef4a-22
0.272
MAR-TRE-d3c2bf0e-39
0.271
MAR-TRE-d3c2bf0e-37
0.271
MAR-TRE-4f39ef4a-28
0.271
MAR-TRE-4f39ef4a-12
0.270
MAR-TRE-4f39ef4a-41
0.269
MAR-TRE-d3c2bf0e-60
0.269
MAR-TRE-d3c2bf0e-78
0.268
MAR-TRE-4f39ef4a-72
0.267
MAR-TRE-aca67d11-26
0.267
MAR-TRE-4f39ef4a-45
0.259
MAR-TRE-d3c2bf0e-58
0.258
MAR-TRE-d3c2bf0e-67
0.258
MAR-TRE-d3c2bf0e-52
0.258
MAR-TRE-4f39ef4a-84
0.256
MAR-TRE-d3c2bf0e-73
0.254
MAR-TRE-4f39ef4a-27
0.253
MAR-TRE-d3c2bf0e-33
0.250
MAR-TRE-d3c2bf0e-65
0.250
MAR-TRE-4f39ef4a-87
0.247
MAR-TRE-e86a56b5-86
0.246
MAR-TRE-d3c2bf0e-61
0.246
MAR-TRE-d3c2bf0e-77
0.246
MAR-TRE-d3c2bf0e-15
0.242
MAR-TRE-4f39ef4a-20
0.241
MAR-TRE-4f39ef4a-39
0.238
MAR-TRE-4f39ef4a-58
0.237
MAR-TRE-4f39ef4a-36
0.237