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NCID-ZINC01719985

 MMsINC code: MMs02344993
Type: Neutral
Formula: C15H15N2O6PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)CCC
InChI:   InChI=1/C15H15N2O6PS/c1-2-11-24(25,22-14-7-3-12(4-8-14)16(18)19)23-15-9-5-13(6-10-15)17(20)21/h3-10H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.333 g/mol  logS: -6.37826  SlogP: 4.6803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629252  Sterimol/B1: 2.35003  Sterimol/B2: 3.31648  Sterimol/B3: 3.60272
  Sterimol/B4: 8.49454  Sterimol/L: 16.9804 
 
 Surface and Volume Properties
  Accessible surface: 571.486  Positive charged surface: 231.633  Negative charged surface: 339.853  Volume: 315.625
  Hydrophobic surface: 329.832  Hydrophilic surface: 241.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.