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PUBCHEM-ZINC03634130

 MMsINC code: MMs03028721
Type: Neutral
Formula: C6H12O5S
SMILES:   S(=O)(=O)(CC(O)CCC(O)=O)C
InChI:   InChI=1/C6H12O5S/c1-12(10,11)4-5(7)2-3-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=7.43759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.223 g/mol  logS: 0.4213  SlogP: -0.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727496  Sterimol/B1: 2.70284  Sterimol/B2: 2.9174  Sterimol/B3: 3.60751
  Sterimol/B4: 4.0938  Sterimol/L: 13.5122 
 
 Surface and Volume Properties
  Accessible surface: 378.031  Positive charged surface: 221.712  Negative charged surface: 156.32  Volume: 163.125
  Hydrophobic surface: 181.746  Hydrophilic surface: 196.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03028722
PUBCHEM-ZINC03634130