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PUBCHEM-ZINC00560019

 MMsINC code: MMs02703147
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O6S/c1-21-10-7-8-14(12(9-10)16(17)18)23(19,20)15-11-5-3-4-6-13(11)22-2/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -3.93771  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882137  Sterimol/B1: 3.36041  Sterimol/B2: 3.76183  Sterimol/B3: 4.89478
  Sterimol/B4: 6.47259  Sterimol/L: 15.3981 
 
 Surface and Volume Properties
  Accessible surface: 513.782  Positive charged surface: 301.783  Negative charged surface: 211.999  Volume: 278.25
  Hydrophobic surface: 372.13  Hydrophilic surface: 141.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.