 |
| Ligand Name:
trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium |
| HET ID: LW8 |
PubChem:
124079411,
3037043,
165404
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: OC(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c(=S)[nH]1 |
| Standard InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 |
| Molecular Formula: C9H16N3O2S+ |
Mol. Weight: 230.30724 |
Heavy Atoms: 15 |
| Charge: 1 |
Is Chiral: True |
logP: 0.7742 |
| HBD: 3 |
HBA: 3 |
TPSA: 100.97 |
| #Bonds: 18 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.11111111 |
Ligand Type: Small Molecule |