Job Title:Yang1
Job File:瑞德西韦衍生物改造.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 601.08
Lipid-Water partition: -2.83
Number of Hydrogen Bond Acceptors: 18
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 13
Number of Heavy Atoms: 38
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 280.28
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).

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