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ASINEX-ZINC00312619

 MMsINC code: MMs00116410
Type: Neutral
Formula: C11H10OS2
SMILES:   s1cccc1CSc1ccc(O)cc1
InChI:   InChI=1/C11H10OS2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-7,12H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -3.6189  SlogP: 4.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426882  Sterimol/B1: 2.82978  Sterimol/B2: 3.83718  Sterimol/B3: 3.92521
  Sterimol/B4: 4.39703  Sterimol/L: 14.6579 
 
 Surface and Volume Properties
  Accessible surface: 426.739  Positive charged surface: 202.131  Negative charged surface: 224.608  Volume: 205.125
  Hydrophobic surface: 338.947  Hydrophilic surface: 87.792
 
 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.