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PUBCHEM-ZINC05836022

 MMsINC code: MMs03408034
Type: Neutral
Formula: C15H15N2O7PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OCCC
InChI:   InChI=1/C15H15N2O7PS/c1-2-11-22-25(26,23-14-7-3-12(4-8-14)16(18)19)24-15-9-5-13(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)=121.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.332 g/mol  logS: -6.63282  SlogP: 4.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786244  Sterimol/B1: 2.56736  Sterimol/B2: 2.92468  Sterimol/B3: 4.42185
  Sterimol/B4: 8.5931  Sterimol/L: 16.964 
 
 Surface and Volume Properties
  Accessible surface: 593.475  Positive charged surface: 254.614  Negative charged surface: 338.861  Volume: 321.5
  Hydrophobic surface: 345.757  Hydrophilic surface: 247.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.