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PUBCHEM-ZINC05948908

 MMsINC code: MMs03456782
Type: Neutral
Formula: C12H8OS
SMILES:   s1c2c(c3c1cccc3)c(O)ccc2
InChI:   InChI=1/C12H8OS/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.261 g/mol  logS: -4.37004  SlogP: 3.7601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406109  Sterimol/B1: 2.12571  Sterimol/B2: 2.32301  Sterimol/B3: 3.11441
  Sterimol/B4: 5.67316  Sterimol/L: 12.1075 
 
 Surface and Volume Properties
  Accessible surface: 378.419  Positive charged surface: 181.247  Negative charged surface: 185.813  Volume: 186.25
  Hydrophobic surface: 340.184  Hydrophilic surface: 38.235
 
 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.