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PUBCHEM-ZINC00984453

 MMsINC code: MMs02749609
Type: Neutral
Formula: C12H8O2S
SMILES:   s1c2c(c3c1c(O)ccc3)cccc2O
InChI:   InChI=1/C12H8O2S/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)15-11(7)9/h1-6,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -4.00809  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586824  Sterimol/B1: 2.11003  Sterimol/B2: 2.43941  Sterimol/B3: 2.63921
  Sterimol/B4: 5.56778  Sterimol/L: 12.1741 
 
 Surface and Volume Properties
  Accessible surface: 391.796  Positive charged surface: 199.879  Negative charged surface: 180.545  Volume: 193.75
  Hydrophobic surface: 295.205  Hydrophilic surface: 96.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.