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OAKWOOD-ZINC03073351

 MMsINC code: MMs02547967
Type: Neutral
Formula: C12H9ClO2S
SMILES:   Clc1ccc(cc1)-c1sccc1CC(O)=O
InChI:   InChI=1/C12H9ClO2S/c13-10-3-1-8(2-4-10)12-9(5-6-16-12)7-11(14)15/h1-6H,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.721 g/mol  logS: -4.19897  SlogP: 3.69557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195724  Sterimol/B1: 2.29596  Sterimol/B2: 4.75746  Sterimol/B3: 4.86917
  Sterimol/B4: 5.04854  Sterimol/L: 12.5827 
 
 Surface and Volume Properties
  Accessible surface: 437.108  Positive charged surface: 186.082  Negative charged surface: 251.026  Volume: 218.125
  Hydrophobic surface: 349.435  Hydrophilic surface: 87.673
 
 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


MMs02547968
OAKWOOD-ZINC03073351