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PUBCHEM-ZINC04795930

 MMsINC code: MMs03172410
Type: Neutral
Formula: C6H10O4S2
SMILES:   S(C(SCC(O)=O)C)CC(O)=O
InChI:   InChI=1/C6H10O4S2/c1-4(11-2-5(7)8)12-3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

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Potential Energy
Epot(MMFF94)=23.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.274 g/mol  logS: -1.77392  SlogP: 0.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11057  Sterimol/B1: 2.2678  Sterimol/B2: 2.98447  Sterimol/B3: 3.74682
  Sterimol/B4: 6.99799  Sterimol/L: 11.2796 
 
 Surface and Volume Properties
  Accessible surface: 389.403  Positive charged surface: 222.421  Negative charged surface: 166.982  Volume: 172.5
  Hydrophobic surface: 119.25  Hydrophilic surface: 270.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03172411
PUBCHEM-ZINC04795930