 |
| Ligand Name:
(1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane |
| HET ID: 0HK |
PubChem:
5487427
|
| DrugBank: DB01409 |
ChEMBL: CHEMBL1900528 |
| Canonical SMILES: O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3 |
| Standard InChI: InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ |
| Molecular Formula: C19H22NO4S2+ |
Mol. Weight: 392.51227 |
Heavy Atoms: 26 |
| Charge: 1 |
Is Chiral: True |
logP: 2.3045 |
| HBD: 1 |
HBA: 6 |
TPSA: 115.54 |
| #Bonds: 35 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.5263158 |
| Stereocomplexity: 0.2631579 |
Ligand Type: Small Molecule |