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PUBCHEM-ZINC05416852

 MMsINC code: MMs03262373
Type: Neutral
Formula: C15H16O2S
SMILES:   S(=O)(Cc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16O2S/c1-12-3-9-15(10-4-12)18(16)11-13-5-7-14(17-2)8-6-13/h3-10H,11H2,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -3.96725  SlogP: 3.57782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199493  Sterimol/B1: 2.30678  Sterimol/B2: 3.52514  Sterimol/B3: 3.68838
  Sterimol/B4: 4.31346  Sterimol/L: 17.5887 
 
 Surface and Volume Properties
  Accessible surface: 507.445  Positive charged surface: 324.865  Negative charged surface: 182.58  Volume: 257
  Hydrophobic surface: 457.563  Hydrophilic surface: 49.882
 
 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.