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NCID-ZINC05120797

 MMsINC code: MMs02443017
Type: Neutral
Formula: C16H24O9S
SMILES:   S(CC)C1C(OC(=O)C)C(OC1OC(=O)C)C(OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H24O9S/c1-6-26-15-14(23-10(4)19)13(25-16(15)24-11(5)20)12(22-9(3)18)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13+,14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=80.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -2.74396  SlogP: 0.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157019  Sterimol/B1: 4.18985  Sterimol/B2: 4.22838  Sterimol/B3: 5.61321
  Sterimol/B4: 5.99291  Sterimol/L: 16.6924 
 
 Surface and Volume Properties
  Accessible surface: 637.192  Positive charged surface: 412.159  Negative charged surface: 225.032  Volume: 348.375
  Hydrophobic surface: 470.24  Hydrophilic surface: 166.952
 
 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.