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ASINEX-ZINC00036613

 MMsINC code: MMs00061714
Type: Neutral
Formula: C13H12O4S
SMILES:   S(=O)(=O)(c1cc(O)ccc1O)c1ccc(cc1)C
InChI:   InChI=1/C13H12O4S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10(14)4-7-12(13)15/h2-8,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.09945  SlogP: 2.23902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126569  Sterimol/B1: 2.38677  Sterimol/B2: 3.91043  Sterimol/B3: 4.14616
  Sterimol/B4: 5.69474  Sterimol/L: 13.7692 
 
 Surface and Volume Properties
  Accessible surface: 451.948  Positive charged surface: 232.312  Negative charged surface: 219.636  Volume: 230
  Hydrophobic surface: 317.639  Hydrophilic surface: 134.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.