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PUBCHEM-ZINC00340529

 MMsINC code: MMs02659075
Type: Neutral
Formula: C14H15NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1CC)c1ccccc1
InChI:   InChI=1/C14H15NO2S/c1-2-12-8-6-7-11-14(12)15-18(16,17)13-9-4-3-5-10-13/h3-11,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=41.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.72241  SlogP: 3.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351504  Sterimol/B1: 2.57464  Sterimol/B2: 3.03238  Sterimol/B3: 5.72775
  Sterimol/B4: 7.39858  Sterimol/L: 10.554 
 
 Surface and Volume Properties
  Accessible surface: 445.309  Positive charged surface: 240.271  Negative charged surface: 205.038  Volume: 244.5
  Hydrophobic surface: 354.486  Hydrophilic surface: 90.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.