D3Docking

Job Title:rifbt
Job File:rifbt.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 695.29
Lipid-Water partition: 3.63
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 50
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 194.99
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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