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PUBCHEM-ZINC05690119

 MMsINC code: MMs03349893
Type: Neutral
Formula: C10H13N2O3S+
SMILES:   S(O)(=O)(=O)c1[n+](c2c([nH]1)cccc2)C(C)C
InChI:   InChI=1/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -2.98043  SlogP: 0.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145037  Sterimol/B1: 2.37641  Sterimol/B2: 2.47713  Sterimol/B3: 4.87032
  Sterimol/B4: 6.70582  Sterimol/L: 11.2836 
 
 Surface and Volume Properties
  Accessible surface: 412.607  Positive charged surface: 229.806  Negative charged surface: 182.801  Volume: 208.75
  Hydrophobic surface: 222.044  Hydrophilic surface: 190.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.