D3Docking

Job Title:3k_compounds
Job File:3kcompound.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 314.11
Lipid-Water partition: 2.84
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 41.57
Druglikeness: Excellent
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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