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Ligand Download |
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| Ligand Name: (~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine | ||
| HET ID: L9K | PubChem: 121432897 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1c[nH]/c(=NCc2cccc3c2cco3)/n2c1nnc2 | ||
| Standard InChI: InChI=1S/C21H17N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-10,12-13H,11H2,1H3,(H,22,23) | ||
| Molecular Formula: C21H17N5O3S | Mol. Weight: 419.4564 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: False | logP: 4.0558 |
| HBD: 1 | HBA: 7 | TPSA: 114.0 |
| #Bonds: 35 | #Rotatable Bonds: 4 | Shape Complexity: 0.0952381 |
| Stereocomplexity: 0.0 | ||