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PUBCHEM-ZINC00480814

 MMsINC code: MMs02689797
Type: Neutral
Formula: C12H8OS
SMILES:   s1c2c(cc(O)cc2)c2c1cccc2
InChI:   InChI=1/C12H8OS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1706 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: 0.00352281  Sterimol/B1: 2.20192  Sterimol/B2: 2.25573  Sterimol/B3: 2.50779
  Sterimol/B4: 5.84421  Sterimol/L: 12.0734 
 
 Surface and Volume Properties
  Accessible surface: 383.952  Positive charged surface: 181.471  Negative charged surface: 190.834  Volume: 186.375
  Hydrophobic surface: 332.391  Hydrophilic surface: 51.561
 
 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.