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PUBCHEM-ZINC04716690

 MMsINC code: MMs03162632
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1c(N2CCCCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C9H12N2O2S/c12-11(13)9-5-4-8(14-9)10-6-2-1-3-7-10/h4-5H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -3.13294  SlogP: 2.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056936  Sterimol/B1: 2.45174  Sterimol/B2: 2.54621  Sterimol/B3: 3.42179
  Sterimol/B4: 4.95324  Sterimol/L: 13.2608 
 
 Surface and Volume Properties
  Accessible surface: 392.158  Positive charged surface: 220.803  Negative charged surface: 171.355  Volume: 188.5
  Hydrophobic surface: 295.506  Hydrophilic surface: 96.652
 
 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.