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PUBCHEM-ZINC00284021

 MMsINC code: MMs02650320
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O4S/c1-10-6-2-3-7-11(10)14-20(18,19)13-9-5-4-8-12(13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.99742  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146171  Sterimol/B1: 3.22264  Sterimol/B2: 3.71889  Sterimol/B3: 4.40324
  Sterimol/B4: 6.02796  Sterimol/L: 12.313 
 
 Surface and Volume Properties
  Accessible surface: 458.26  Positive charged surface: 206.844  Negative charged surface: 251.416  Volume: 245.25
  Hydrophobic surface: 335.62  Hydrophilic surface: 122.64
 
 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.