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PUBCHEM-ZINC00334150

 MMsINC code: MMs02657274
Type: Neutral
Formula: C6H7NO2S
SMILES:   s1ccc(CC)c1[N+](=O)[O-]
InChI:   InChI=1/C6H7NO2S/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: -2.81581  SlogP: 2.21867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144016  Sterimol/B1: 2.09265  Sterimol/B2: 2.73816  Sterimol/B3: 3.36099
  Sterimol/B4: 6.02708  Sterimol/L: 9.34021 
 
 Surface and Volume Properties
  Accessible surface: 313.458  Positive charged surface: 139.824  Negative charged surface: 173.634  Volume: 134.75
  Hydrophobic surface: 221.937  Hydrophilic surface: 91.521
 
 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.