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PUBCHEM-ZINC02173222

 MMsINC code: MMs02881014
Type: Neutral
Formula: C13H10OS
SMILES:   s1c2c(c3c1cccc3)cccc2OC
InChI:   InChI=1/C13H10OS/c1-14-11-7-4-6-10-9-5-2-3-8-12(9)15-13(10)11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.288 g/mol  logS: -4.78237  SlogP: 4.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00638197  Sterimol/B1: 2.37347  Sterimol/B2: 2.37663  Sterimol/B3: 3.04734
  Sterimol/B4: 5.68169  Sterimol/L: 12.9911 
 
 Surface and Volume Properties
  Accessible surface: 408.448  Positive charged surface: 227.259  Negative charged surface: 169.814  Volume: 205.5
  Hydrophobic surface: 401.752  Hydrophilic surface: 6.696
 
 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.