Ligand |
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| Ligand Name: 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide | ||
| HET ID: OXB | PubChem: 98773219 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Cc1ccc(c(c1)[C@H]1OC[C@@H](N(C1)CCCS(=O)(=O)N)C)C | ||
| Standard InChI: InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1 | ||
| Molecular Formula: C16H26N2O3S | Mol. Weight: 326.45425 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: 3.4628 |
| HBD: 1 | HBA: 5 | TPSA: 81.01 |
| #Bonds: 25 | #Rotatable Bonds: 5 | Shape Complexity: 0.625 |
| Stereocomplexity: 0.125 | Ligand Type: Small Molecule | |
Binding Affinity |
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