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PUBCHEM-ZINC00478172

 MMsINC code: MMs02688756
Type: Neutral
Formula: C13H11NO2S
SMILES:   S(C)c1ccccc1-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11NO2S/c1-17-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14(15)16/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -5.62289  SlogP: 3.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181314  Sterimol/B1: 2.52903  Sterimol/B2: 2.53421  Sterimol/B3: 5.27041
  Sterimol/B4: 7.52777  Sterimol/L: 11.7767 
 
 Surface and Volume Properties
  Accessible surface: 432.304  Positive charged surface: 208.344  Negative charged surface: 222.565  Volume: 226
  Hydrophobic surface: 353.761  Hydrophilic surface: 78.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.