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PUBCHEM-ZINC05378464

 MMsINC code: MMs03251343
Type: Neutral
Formula: C6H9N2O2S+
SMILES:   s1c([N+](=O)[O-])c([n+](C)c1C)C
InChI:   InChI=1/C6H9N2O2S/c1-4-6(8(9)10)11-5(2)7(4)3/h1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -1.5313  SlogP: 1.45684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521798  Sterimol/B1: 2.3647  Sterimol/B2: 2.37499  Sterimol/B3: 2.51255
  Sterimol/B4: 5.82415  Sterimol/L: 10.0222 
 
 Surface and Volume Properties
  Accessible surface: 335.425  Positive charged surface: 180.174  Negative charged surface: 155.251  Volume: 149.5
  Hydrophobic surface: 239.049  Hydrophilic surface: 96.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.