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PUBCHEM-ZINC00581182

 MMsINC code: MMs02709620
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O4S/c1-10-3-2-4-11(9-10)14-20(18,19)13-7-5-12(6-8-13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.31087  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226197  Sterimol/B1: 2.3586  Sterimol/B2: 2.67411  Sterimol/B3: 5.3746
  Sterimol/B4: 7.32193  Sterimol/L: 12.776 
 
 Surface and Volume Properties
  Accessible surface: 481.504  Positive charged surface: 214.374  Negative charged surface: 267.13  Volume: 247.625
  Hydrophobic surface: 321.796  Hydrophilic surface: 159.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.