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PUBCHEM-ZINC06095080

 MMsINC code: MMs03541152
Type: Neutral
Formula: C14H12O6S
SMILES:   S1Cc2oc(cc2)C(OCCOC(=O)c2oc(C1)cc2)=O
InChI:   InChI=1/C14H12O6S/c15-13-11-3-1-9(19-11)7-21-8-10-2-4-12(20-10)14(16)18-6-5-17-13/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.31 g/mol  logS: -4.8395  SlogP: 3.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447145  Sterimol/B1: 2.98347  Sterimol/B2: 3.30546  Sterimol/B3: 3.5936
  Sterimol/B4: 6.04911  Sterimol/L: 12.9673 
 
 Surface and Volume Properties
  Accessible surface: 459.652  Positive charged surface: 247.667  Negative charged surface: 211.986  Volume: 257.625
  Hydrophobic surface: 291.038  Hydrophilic surface: 168.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.