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PUBCHEM-ZINC00560002

 MMsINC code: MMs02703135
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O5S/c1-20-11-7-8-13(12(9-11)15(16)17)21(18,19)14-10-5-3-2-4-6-10/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=77.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132575  Sterimol/B1: 3.48154  Sterimol/B2: 3.90854  Sterimol/B3: 4.43708
  Sterimol/B4: 6.50767  Sterimol/L: 13.7552 
 
 Surface and Volume Properties
  Accessible surface: 477.949  Positive charged surface: 245.579  Negative charged surface: 232.37  Volume: 251.25
  Hydrophobic surface: 336.598  Hydrophilic surface: 141.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.