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PUBCHEM-ZINC00643174

 MMsINC code: MMs02719055
Type: Neutral
Formula: C15H22O9S
SMILES:   S(C)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -2.41675  SlogP: 0.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304644  Sterimol/B1: 4.12102  Sterimol/B2: 5.13736  Sterimol/B3: 5.63102
  Sterimol/B4: 6.83953  Sterimol/L: 15.4658 
 
 Surface and Volume Properties
  Accessible surface: 626.858  Positive charged surface: 381.468  Negative charged surface: 245.39  Volume: 332
  Hydrophobic surface: 475.396  Hydrophilic surface: 151.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.