Ligand |
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| Ligand Name: (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium | ||
| HET ID: 9EC | PubChem: 134828589 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(Nc1ccc(cc1c1cccs1)F)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3 | ||
| Standard InChI: InChI=1S/C20H21FN2O3S/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12-,15-,16+,18-,19+ | ||
| Molecular Formula: C20H22FN2O3S+ | Mol. Weight: 389.46368 | Heavy Atoms: 27 |
| Charge: 1 | Is Chiral: True | logP: 3.8915 |
| HBD: 1 | HBA: 5 | TPSA: 79.1 |
| #Bonds: 36 | #Rotatable Bonds: 5 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
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