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NCID-ZINC05758100

 MMsINC code: MMs02494407
Type: Neutral
Formula: C7H14O5S
SMILES:   S(C(C(O)C(O)CO)C(O)C=O)C
InChI:   InChI=1/C7H14O5S/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=77.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.25 g/mol  logS: 0.19519  SlogP: -2.0081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15353  Sterimol/B1: 2.48996  Sterimol/B2: 2.82237  Sterimol/B3: 3.67496
  Sterimol/B4: 7.19802  Sterimol/L: 11.2277 
 
 Surface and Volume Properties
  Accessible surface: 384.63  Positive charged surface: 246.548  Negative charged surface: 138.082  Volume: 182.375
  Hydrophobic surface: 170.037  Hydrophilic surface: 214.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.