Job Title:Ensitrelvir
Job File:Structure2D_CID_162533924.sdf
File Link:download

The 'pml' files in the result should be opened inPyMOL2.

Molecular Descriptors:Molecular Weight: 531.11
Lipid-Water partition: 2.33
Number of Hydrogen Bond Acceptors: 11
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 37
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 5
Topological Polar Suface Area: 117.45
Druglikeness: Maybe bad
Score:export to excel

a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

This site has been visited 3858289 times since Feb 2020.