 |
| 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 |
Ligand Type: Small Molecule |