D3Docking

Job Title:GSSG
Job File:Structure2D_CID_65359.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 612.15
Lipid-Water partition: -3.88
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 10
Number of Rotatable Bonds: 21
Number of Heavy Atoms: 40
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 317.64
Druglikeness: Maybe bad
Score:export to excel

Note:
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 3738674 times since Feb 2020.