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PUBCHEM-ZINC02835802

 MMsINC code: MMs02934012
Type: Neutral
Formula: C14H14O3S
SMILES:   S(Oc1cc(ccc1C)C)(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H14O3S/c1-11-8-9-12(2)14(10-11)17-18(15,16)13-6-4-3-5-7-13/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=67.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -4.1166  SlogP: 3.07114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110004  Sterimol/B1: 2.13023  Sterimol/B2: 2.45969  Sterimol/B3: 3.97188
  Sterimol/B4: 8.41408  Sterimol/L: 12.0437 
 
 Surface and Volume Properties
  Accessible surface: 448.824  Positive charged surface: 233.402  Negative charged surface: 215.421  Volume: 240.875
  Hydrophobic surface: 388.801  Hydrophilic surface: 60.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.