Ligand |
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| Ligand Name: 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid | ||
| HET ID: PJB | PubChem: 154700543 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COc1ccc(c(c1)c1n[nH]c(=S)n1NCc1ccccc1C(=O)O)O | ||
| Standard InChI: InChI=1S/C17H16N4O4S/c1-25-11-6-7-14(22)13(8-11)15-19-20-17(26)21(15)18-9-10-4-2-3-5-12(10)16(23)24/h2-8,18,22H,9H2,1H3,(H,20,26)(H,23,24) | ||
| Molecular Formula: C17H16N4O4S | Mol. Weight: 372.39835 | Heavy Atoms: 26 |
| Charge: 0 | Is Chiral: False | logP: 2.8368 |
| HBD: 4 | HBA: 8 | TPSA: 144.49 |
| #Bonds: 29 | #Rotatable Bonds: 6 | Shape Complexity: 0.11764706 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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