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PUBCHEM-ZINC05131910

 MMsINC code: MMs03206831
Type: Neutral
Formula: C5H8O5S
SMILES:   S(CC(O)C(O)=O)CC(O)=O
InChI:   InChI=1/C5H8O5S/c6-3(5(9)10)1-11-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=28.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: -0.37156  SlogP: -0.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554579  Sterimol/B1: 2.70802  Sterimol/B2: 3.01119  Sterimol/B3: 3.16057
  Sterimol/B4: 3.85454  Sterimol/L: 12.4477 
 
 Surface and Volume Properties
  Accessible surface: 355.821  Positive charged surface: 209.845  Negative charged surface: 145.975  Volume: 145.25
  Hydrophobic surface: 88.7349  Hydrophilic surface: 267.0861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03206832
PUBCHEM-ZINC05131910