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IFLAB-ZINC00113818

 MMsINC code: MMs01973973
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O5S/c1-20-12-8-4-2-6-10(12)14-21(18,19)13-9-5-3-7-11(13)15(16)17/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=85.8195 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: 0.116924  Sterimol/B1: 3.59198  Sterimol/B2: 3.63547  Sterimol/B3: 4.53035
  Sterimol/B4: 5.76692  Sterimol/L: 13.1469 
 
 Surface and Volume Properties
  Accessible surface: 478.766  Positive charged surface: 246.836  Negative charged surface: 231.93  Volume: 251.75
  Hydrophobic surface: 345.89  Hydrophilic surface: 132.876
 
 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.