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NCID-ZINC05004073

 MMsINC code: MMs02426346
Type: Neutral
Formula: C8H16O5S
SMILES:   S(CC)C1C(O)C(O)C(OC1O)CO
InChI:   InChI=1/C8H16O5S/c1-2-14-7-6(11)5(10)4(3-9)13-8(7)12/h4-12H,2-3H2,1H3/t4-,5+,6-,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.277 g/mol  logS: -0.27168  SlogP: -1.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238525  Sterimol/B1: 2.95369  Sterimol/B2: 3.27151  Sterimol/B3: 4.85548
  Sterimol/B4: 5.4072  Sterimol/L: 11.4121 
 
 Surface and Volume Properties
  Accessible surface: 411.506  Positive charged surface: 317.332  Negative charged surface: 94.1737  Volume: 196
  Hydrophobic surface: 198.905  Hydrophilic surface: 212.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.