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PUBCHEM-ZINC02385507

 MMsINC code: MMs02886489
Type: Neutral
Formula: C9H8OS
SMILES:   s1c2c(cc(OC)cc2)cc1
InChI:   InChI=1/C9H8OS/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.228 g/mol  logS: -2.93569  SlogP: 2.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121926  Sterimol/B1: 2.374  Sterimol/B2: 2.37512  Sterimol/B3: 3.28386
  Sterimol/B4: 4.6224  Sterimol/L: 11.9745 
 
 Surface and Volume Properties
  Accessible surface: 345.106  Positive charged surface: 192.624  Negative charged surface: 146.541  Volume: 157.625
  Hydrophobic surface: 334.715  Hydrophilic surface: 10.391
 
 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.