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PUBCHEM-ZINC06069981

 MMsINC code: MMs03522873
Type: Neutral
Formula: C8H10OS
SMILES:   Sc1cc(C)c(O)c(c1)C
InChI:   InChI=1/C8H10OS/c1-5-3-7(10)4-6(2)8(5)9/h3-4,9-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -2.36185  SlogP: 2.29774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622311  Sterimol/B1: 2.52766  Sterimol/B2: 2.73852  Sterimol/B3: 3.09235
  Sterimol/B4: 6.74635  Sterimol/L: 9.50254 
 
 Surface and Volume Properties
  Accessible surface: 345.193  Positive charged surface: 196.913  Negative charged surface: 148.28  Volume: 153.25
  Hydrophobic surface: 255.036  Hydrophilic surface: 90.157
 
 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.