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PUBCHEM-ZINC00476293

 MMsINC code: MMs02688383
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)CC
InChI:   InChI=1/C10H15NO2S/c1-4-14(12,13)11-10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=28.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.49791  SlogP: 2.06504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13885  Sterimol/B1: 2.55971  Sterimol/B2: 3.79044  Sterimol/B3: 4.31036
  Sterimol/B4: 4.81519  Sterimol/L: 12.3148 
 
 Surface and Volume Properties
  Accessible surface: 418.91  Positive charged surface: 246.372  Negative charged surface: 172.538  Volume: 201.875
  Hydrophobic surface: 315.938  Hydrophilic surface: 102.972
 
 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.