Molecular Properties | |
SMILES: | CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl |
MW: | 519.07 |
Fraction sp3: | 0.67 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 88.08 |
cLogP: | 2.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Double acyclic N=N and N=S bonds
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
Filter90_N_double_bond_S
unacceptable atoms
Long aliphatic chain
S=N_(not_ring)
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-62
0.712
MAR-TRE-4f39ef4a-86
0.667
MAR-TRE-4f39ef4a-78
0.556
MAR-TRE-4f39ef4a-89
0.531
MAR-TRE-4f39ef4a-68
0.529
MAR-TRE-4f39ef4a-67
0.507
MAR-TRE-4f39ef4a-40
0.500
MAR-TRE-4f39ef4a-21
0.458
MAR-TRE-4f39ef4a-32
0.457
MAR-TRE-4f39ef4a-35
0.457
MAR-TRE-4f39ef4a-10
0.452
MAR-TRE-4f39ef4a-44
0.451
MAR-TRE-4f39ef4a-48
0.451
MAR-TRE-4f39ef4a-54
0.451
MAR-TRE-d3c2bf0e-26
0.450
MAR-TRE-4f39ef4a-11
0.438
MAR-TRE-4f39ef4a-61
0.429
MAR-TRE-4f39ef4a-30
0.427
MAR-TRE-4f39ef4a-13
0.427
MAR-TRE-4f39ef4a-24
0.421
MAR-TRE-4f39ef4a-50
0.410
MAR-TRE-4f39ef4a-31
0.405
MAR-TRE-4f39ef4a-5
0.402
MAR-TRE-4f39ef4a-51
0.393
MAR-TRE-4f39ef4a-52
0.390
MAR-TRE-4f39ef4a-57
0.388
MAR-TRE-d3c2bf0e-22
0.387
MAR-TRE-4f39ef4a-26
0.384
MAR-TRE-4f39ef4a-90
0.382
MAR-TRE-4f39ef4a-66
0.380
MAR-TRE-4f39ef4a-34
0.375
MAR-TRE-d3c2bf0e-12
0.365
MAR-TRE-4f39ef4a-88
0.351
MAR-TRE-4f39ef4a-83
0.350
MAR-TRE-d3c2bf0e-44
0.349
MAR-TRE-d3c2bf0e-28
0.348
MAR-TRE-d3c2bf0e-46
0.348
MAR-TRE-4f39ef4a-59
0.342
MAR-TRE-4f39ef4a-6
0.333
MAR-TRE-d3c2bf0e-11
0.329
MAR-TRE-4f39ef4a-9
0.326
MAR-TRE-d3c2bf0e-45
0.324
MAR-TRE-4f39ef4a-63
0.321
MAR-TRE-4f39ef4a-74
0.312
MAR-TRE-d3c2bf0e-25
0.297
MAR-TRE-4f39ef4a-25
0.295
MAR-TRE-4f39ef4a-72
0.295
MAR-TRE-4f39ef4a-18
0.294
MAR-TRE-d3c2bf0e-80
0.290
MAR-TRE-4f39ef4a-14
0.287
MAR-TRE-4f39ef4a-79
0.286
MAR-TRE-d3c2bf0e-74
0.286
MAR-TRE-d3c2bf0e-14
0.284
MAR-TRE-d3c2bf0e-40
0.284
MAR-TRE-4f39ef4a-28
0.281
MAR-TRE-4f39ef4a-41
0.280
MAR-TRE-d3c2bf0e-43
0.279
MAR-TRE-4f39ef4a-69
0.278
MAR-TRE-4f39ef4a-76
0.275
MAR-TRE-4f39ef4a-15
0.275
MAR-TRE-4f39ef4a-82
0.274
MAR-TRE-4f39ef4a-80
0.273
MAR-TRE-4f39ef4a-56
0.272
MAR-TRE-4f39ef4a-45
0.271
MAR-TRE-4f39ef4a-22
0.267
MAR-TRE-4f39ef4a-53
0.267
MAR-TRE-4f39ef4a-23
0.263
MAR-TRE-4f39ef4a-75
0.260
MAR-TRE-d3c2bf0e-36
0.257
MAR-TRE-4f39ef4a-55
0.256
MAR-TRE-4f39ef4a-84
0.253
MAR-TRE-d3c2bf0e-18
0.250
MAR-TRE-d3c2bf0e-39
0.250
MAR-TRE-d3c2bf0e-73
0.250
MAR-TRE-4f39ef4a-12
0.250
MAR-TRE-4f39ef4a-58
0.250
MAR-TRE-4f39ef4a-27
0.250
MAR-TRE-4f39ef4a-16
0.247
MAR-TRE-d3c2bf0e-60
0.247
MAR-TRE-d3c2bf0e-71
0.246
MAR-TRE-d3c2bf0e-37
0.246
MAR-TRE-d3c2bf0e-56
0.243
MAR-TRE-d3c2bf0e-61
0.243
MAR-TRE-4f39ef4a-43
0.241
MAR-TRE-4f39ef4a-20
0.238
MAR-TRE-4f39ef4a-71
0.237
MAR-TRE-d3c2bf0e-50
0.236
MAR-TRE-d3c2bf0e-52
0.236
MAR-TRE-4f39ef4a-39
0.236
MAR-TRE-4f39ef4a-46
0.233
MAR-TRE-d3c2bf0e-65
0.229
MAR-TRE-4f39ef4a-87
0.228
MAR-TRE-d3c2bf0e-63
0.227
MAR-TRE-36bf7dba-67
0.226
MAR-TRE-d3c2bf0e-77
0.225
MAR-TRE-4f39ef4a-1
0.225
MAR-TRE-aca67d11-54
0.222
MAR-TRE-4f39ef4a-70
0.222
MAR-TRE-4f39ef4a-2
0.222
MAR-TRE-d3c2bf0e-5
0.221