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PUBCHEM-ZINC06224409

 MMsINC code: MMs03619437
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C#N)C1CCCCC1
InChI:   InChI=1/C13H14N2O2S/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h6-8,11H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -5.01858  SlogP: 3.89128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068394  Sterimol/B1: 2.67396  Sterimol/B2: 2.94222  Sterimol/B3: 3.6924
  Sterimol/B4: 6.68605  Sterimol/L: 13.9426 
 
 Surface and Volume Properties
  Accessible surface: 464.305  Positive charged surface: 254.653  Negative charged surface: 209.652  Volume: 241.125
  Hydrophobic surface: 295.056  Hydrophilic surface: 169.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.