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PUBCHEM-ZINC00500503

 MMsINC code: MMs02693808
Type: Neutral
Formula: C10H13N2O2S+
SMILES:   S(=O)(=O)(Cn1c2c([n+](c1)C)cccc2)C
InChI:   InChI=1/C10H13N2O2S/c1-11-7-12(8-15(2,13)14)10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=47.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -1.38488  SlogP: 1.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654827  Sterimol/B1: 2.36284  Sterimol/B2: 2.95905  Sterimol/B3: 3.19355
  Sterimol/B4: 7.72115  Sterimol/L: 11.9406 
 
 Surface and Volume Properties
  Accessible surface: 422.982  Positive charged surface: 277.958  Negative charged surface: 145.023  Volume: 206.25
  Hydrophobic surface: 309.668  Hydrophilic surface: 113.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.