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PUBCHEM-ZINC06793812

 MMsINC code: MMs03861825
Type: Neutral
Formula: C15H12OS
SMILES:   s1c2c(cc1-c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C15H12OS/c1-16-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)17-15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.326 g/mol  logS: -5.33087  SlogP: 4.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353049  Sterimol/B1: 2.37437  Sterimol/B2: 2.37475  Sterimol/B3: 3.31962
  Sterimol/B4: 4.83284  Sterimol/L: 16.2024 
 
 Surface and Volume Properties
  Accessible surface: 464.308  Positive charged surface: 255.371  Negative charged surface: 203.537  Volume: 236.875
  Hydrophobic surface: 453.917  Hydrophilic surface: 10.391
 
 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.