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PUBCHEM-ZINC06118331

 MMsINC code: MMs03547360
Type: Neutral
Formula: C12H8OS
SMILES:   s1cc(O)c2c3c(ccc12)cccc3
InChI:   InChI=1/C12H8OS/c13-10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.261 g/mol  logS: -4.40124  SlogP: 3.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00535626  Sterimol/B1: 2.15942  Sterimol/B2: 2.21058  Sterimol/B3: 3.55908
  Sterimol/B4: 5.62731  Sterimol/L: 11.4512 
 
 Surface and Volume Properties
  Accessible surface: 374.287  Positive charged surface: 167.715  Negative charged surface: 189.678  Volume: 185.625
  Hydrophobic surface: 334.507  Hydrophilic surface: 39.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.