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PUBCHEM-ZINC06019065

 MMsINC code: MMs03494561
Type: Neutral
Formula: C13H12OS
SMILES:   S(c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C13H12OS/c1-14-11-6-5-9-13(10-11)15-12-7-3-2-4-8-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.304 g/mol  logS: -4.28052  SlogP: 3.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110731  Sterimol/B1: 2.57207  Sterimol/B2: 3.62347  Sterimol/B3: 3.72762
  Sterimol/B4: 7.25921  Sterimol/L: 11.5782 
 
 Surface and Volume Properties
  Accessible surface: 435.366  Positive charged surface: 255.965  Negative charged surface: 179.401  Volume: 214.5
  Hydrophobic surface: 390.877  Hydrophilic surface: 44.489
 
 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.