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PUBCHEM-ZINC03750858

 MMsINC code: MMs03070074
Type: Neutral
Formula: C10H12O2S
SMILES:   S(C)c1ccc(cc1CC(O)=O)C
InChI:   InChI=1/C10H12O2S/c1-7-3-4-9(13-2)8(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.91107  SlogP: 2.34399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984945  Sterimol/B1: 3.02964  Sterimol/B2: 3.16433  Sterimol/B3: 4.94617
  Sterimol/B4: 4.97237  Sterimol/L: 10.5097 
 
 Surface and Volume Properties
  Accessible surface: 395.836  Positive charged surface: 227.987  Negative charged surface: 167.849  Volume: 188.25
  Hydrophobic surface: 278.019  Hydrophilic surface: 117.817
 
 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


MMs03070075
PUBCHEM-ZINC03750858