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OAKWOOD-ZINC02579752

 MMsINC code: MMs02546880
Type: Neutral
Formula: C11H10OS
SMILES:   s1cc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C11H10OS/c1-12-11-4-2-9(3-5-11)10-6-7-13-8-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.266 g/mol  logS: -3.51539  SlogP: 3.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790688  Sterimol/B1: 2.37444  Sterimol/B2: 2.37566  Sterimol/B3: 2.99747
  Sterimol/B4: 4.67016  Sterimol/L: 13.5868 
 
 Surface and Volume Properties
  Accessible surface: 390.98  Positive charged surface: 196.436  Negative charged surface: 194.544  Volume: 186.25
  Hydrophobic surface: 380.198  Hydrophilic surface: 10.782
 
 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.