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PUBCHEM-ZINC00394861

 MMsINC code: MMs02672789
Type: Neutral
Formula: C9H12O2S
SMILES:   S(C)c1cccc(OC)c1OC
InChI:   InChI=1/C9H12O2S/c1-10-7-5-4-6-8(12-3)9(7)11-2/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -2.50704  SlogP: 2.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428577  Sterimol/B1: 2.48432  Sterimol/B2: 2.578  Sterimol/B3: 4.17488
  Sterimol/B4: 5.78022  Sterimol/L: 12.397 
 
 Surface and Volume Properties
  Accessible surface: 385.781  Positive charged surface: 270.701  Negative charged surface: 115.08  Volume: 181.375
  Hydrophobic surface: 338.453  Hydrophilic surface: 47.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.