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PUBCHEM-ZINC05260039

 MMsINC code: MMs03228545
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-2-11-7-3-4-8-12(11)15-21(19,20)14-10-6-5-9-13(14)16(17)18/h3-10,15H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.51264  SlogP: 2.95797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145112  Sterimol/B1: 3.3708  Sterimol/B2: 3.38565  Sterimol/B3: 4.78456
  Sterimol/B4: 6.34084  Sterimol/L: 12.7882 
 
 Surface and Volume Properties
  Accessible surface: 477.184  Positive charged surface: 226.706  Negative charged surface: 250.479  Volume: 262.625
  Hydrophobic surface: 341.937  Hydrophilic surface: 135.247
 
 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.