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ASINEX-ZINC04997888

MMsINC code: MMs00427167

Type: Neutral
Formula: C13H12O3S
SMILES:   s1c(-c2ccc(OC)cc2)c(cc1C(O)=O)C
InChI:   InChI=1/C13H12O3S/c1-8-7-11(13(14)15)17-12(8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.76698  SlogP: 3.43032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386053  Sterimol/B1: 2.07818  Sterimol/B2: 2.1395  Sterimol/B3: 3.65658
  Sterimol/B4: 6.59081  Sterimol/L: 15.3861 
 
 Surface and Volume Properties
  Accessible surface: 461.737  Positive charged surface: 261.484  Negative charged surface: 200.252  Volume: 228.5
  Hydrophobic surface: 350.53  Hydrophilic surface: 111.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00427168
ASINEX-ZINC04997888