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PUBCHEM-ZINC00004311

 MMsINC code: MMs02625822
Type: Neutral
Formula: C14H14OS
SMILES:   s1cccc1\C=C\c1cc(C)c(O)c(c1)C
InChI:   InChI=1/C14H14OS/c1-10-8-12(9-11(2)14(10)15)5-6-13-4-3-7-16-13/h3-9,15H,1-2H3/b6-5+

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Potential Energy
Epot(MMFF94)=54.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.331 g/mol  logS: -3.39782  SlogP: 4.24094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100017  Sterimol/B1: 2.35856  Sterimol/B2: 2.51076  Sterimol/B3: 2.53085
  Sterimol/B4: 6.9958  Sterimol/L: 14.2888 
 
 Surface and Volume Properties
  Accessible surface: 467.768  Positive charged surface: 239.821  Negative charged surface: 227.946  Volume: 234.25
  Hydrophobic surface: 431.715  Hydrophilic surface: 36.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.