D3Docking

Job Title:title_220503182806
Job File:ysw16.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 392.05
Lipid-Water partition: -4.12
Number of Hydrogen Bond Acceptors: 11
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 26
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 257.13
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).

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