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PUBCHEM-ZINC00037297

 MMsINC code: MMs02628329
Type: Neutral
Formula: C14H14O2S
SMILES:   S(c1cc(C)c(O)cc1)c1cc(C)c(O)cc1
InChI:   InChI=1/C14H14O2S/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3

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Potential Energy
Epot(MMFF94)=51.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.33 g/mol  logS: -3.82718  SlogP: 3.86584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157132  Sterimol/B1: 2.09997  Sterimol/B2: 3.45811  Sterimol/B3: 4.7167
  Sterimol/B4: 6.89141  Sterimol/L: 13.1223 
 
 Surface and Volume Properties
  Accessible surface: 470.98  Positive charged surface: 275.912  Negative charged surface: 195.068  Volume: 238.25
  Hydrophobic surface: 349.352  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.