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PUBCHEM-ZINC00480873

 MMsINC code: MMs02689820
Type: Neutral
Formula: C13H10OS
SMILES:   s1c2c(c3c1cccc3)c(OC)ccc2
InChI:   InChI=1/C13H10OS/c1-14-10-6-4-8-12-13(10)9-5-2-3-7-11(9)15-12/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8312 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: 0.00871637  Sterimol/B1: 2.37224  Sterimol/B2: 2.37687  Sterimol/B3: 2.55097
  Sterimol/B4: 7.4226  Sterimol/L: 11.6833 
 
 Surface and Volume Properties
  Accessible surface: 407.696  Positive charged surface: 230.406  Negative charged surface: 165.631  Volume: 206.875
  Hydrophobic surface: 406.661  Hydrophilic surface: 1.035
 
 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.