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PUBCHEM-ZINC06411436

 MMsINC code: MMs03714648
Type: Neutral
Formula: C10H12O2S
SMILES:   S(CC)C(OCc1ccccc1)=O
InChI:   InChI=1/C10H12O2S/c1-2-13-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -3.14166  SlogP: 3.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504441  Sterimol/B1: 2.36849  Sterimol/B2: 3.61747  Sterimol/B3: 3.62056
  Sterimol/B4: 3.97077  Sterimol/L: 15.041 
 
 Surface and Volume Properties
  Accessible surface: 427.973  Positive charged surface: 249.431  Negative charged surface: 178.542  Volume: 194
  Hydrophobic surface: 318.262  Hydrophilic surface: 109.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.