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PUBCHEM-ZINC02007598

 MMsINC code: MMs02847180
Type: Neutral
Formula: C13H11N2O7PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OC
InChI:   InChI=1/C13H11N2O7PS/c1-20-23(24,21-12-6-2-10(3-7-12)14(16)17)22-13-8-4-11(5-9-13)15(18)19/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.278 g/mol  logS: -6.10384  SlogP: 3.8317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613119  Sterimol/B1: 2.5434  Sterimol/B2: 2.66025  Sterimol/B3: 4.31206
  Sterimol/B4: 6.25293  Sterimol/L: 17.0216 
 
 Surface and Volume Properties
  Accessible surface: 536.3  Positive charged surface: 224.528  Negative charged surface: 311.772  Volume: 284.625
  Hydrophobic surface: 311.14  Hydrophilic surface: 225.16
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.