Ligand |
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| Ligand Name: (2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide | ||
| HET ID: LL7 | PubChem: 145915900 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(c1OC)OC | ||
| Standard InChI: InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1 | ||
| Molecular Formula: C25H33N3O7S | Mol. Weight: 519.6104 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 4.0243 |
| HBD: 2 | HBA: 10 | TPSA: 131.65 |
| #Bonds: 39 | #Rotatable Bonds: 13 | Shape Complexity: 0.44 |
| Stereocomplexity: 0.04 | Ligand Type: Small Molecule | |
Binding Affinity |
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