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PUBCHEM-ZINC06070141

 MMsINC code: MMs03523030
Type: Neutral
Formula: C8H10O3S
SMILES:   S(=O)(=O)(C)c1ccc(O)cc1C
InChI:   InChI=1/C8H10O3S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.32409  SlogP: 1.10412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107221  Sterimol/B1: 2.40087  Sterimol/B2: 3.33297  Sterimol/B3: 3.42184
  Sterimol/B4: 6.01161  Sterimol/L: 10.9654 
 
 Surface and Volume Properties
  Accessible surface: 349.44  Positive charged surface: 175.41  Negative charged surface: 174.03  Volume: 162.625
  Hydrophobic surface: 236.142  Hydrophilic surface: 113.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.