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NCID-ZINC05607500

 MMsINC code: MMs02480040
Type: Neutral
Formula: C14H22O11S
SMILES:   S(OC1C(OC(=O)C)C(OC(=O)C)C(OC1COC(=O)C)OC)(=O)(=O)C
InChI:   InChI=1/C14H22O11S/c1-7(15)21-6-10-11(25-26(5,18)19)12(22-8(2)16)13(23-9(3)17)14(20-4)24-10/h10-14H,6H2,1-5H3/t10-,11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.385 g/mol  logS: -1.51771  SlogP: -0.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215623  Sterimol/B1: 3.96723  Sterimol/B2: 5.13737  Sterimol/B3: 6.34131
  Sterimol/B4: 6.5466  Sterimol/L: 15.3504 
 
 Surface and Volume Properties
  Accessible surface: 626.669  Positive charged surface: 385.502  Negative charged surface: 241.167  Volume: 329.625
  Hydrophobic surface: 456.67  Hydrophilic surface: 169.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.