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PUBCHEM-ZINC06134787

 MMsINC code: MMs03554959
Type: Neutral
Formula: C24H30O8S
SMILES:   S(=O)(=O)(c1ccc(OCC(OCC(C)C)=O)cc1)c1ccc(OCC(OCC(C)C)=O)cc1
InChI:   InChI=1/C24H30O8S/c1-17(2)13-31-23(25)15-29-19-5-9-21(10-6-19)33(27,28)22-11-7-20(8-12-22)30-16-24(26)32-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.562 g/mol  logS: -5.72803  SlogP: 3.6754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315055  Sterimol/B1: 2.35103  Sterimol/B2: 4.48499  Sterimol/B3: 4.58615
  Sterimol/B4: 10.0267  Sterimol/L: 25.2244 
 
 Surface and Volume Properties
  Accessible surface: 841.902  Positive charged surface: 524.488  Negative charged surface: 317.414  Volume: 447.25
  Hydrophobic surface: 606.245  Hydrophilic surface: 235.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.