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NCID-ZINC05063686

 MMsINC code: MMs02435306
Type: Neutral
Formula: C8H18O5S2
SMILES:   S(C(SC)C(O)C(O)C(O)C(O)CO)C
InChI:   InChI=1/C8H18O5S2/c1-14-8(15-2)7(13)6(12)5(11)4(10)3-9/h4-13H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.359 g/mol  logS: -0.44233  SlogP: -1.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12104  Sterimol/B1: 2.5274  Sterimol/B2: 3.21128  Sterimol/B3: 4.05999
  Sterimol/B4: 6.88932  Sterimol/L: 13.5019 
 
 Surface and Volume Properties
  Accessible surface: 456.814  Positive charged surface: 285.297  Negative charged surface: 171.516  Volume: 229.25
  Hydrophobic surface: 233.069  Hydrophilic surface: 223.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.