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PUBCHEM-ZINC01532282

 MMsINC code: MMs02813569
Type: Neutral
Formula: C5H12O4S2
SMILES:   S(CC(O)C)CCS(O)(=O)=O
InChI:   InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=5.75803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.279 g/mol  logS: -0.72764  SlogP: -0.5775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465354  Sterimol/B1: 2.65466  Sterimol/B2: 2.79645  Sterimol/B3: 3.38301
  Sterimol/B4: 3.90806  Sterimol/L: 13.8244 
 
 Surface and Volume Properties
  Accessible surface: 391.851  Positive charged surface: 229.228  Negative charged surface: 162.623  Volume: 164.25
  Hydrophobic surface: 171.546  Hydrophilic surface: 220.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02813570
PUBCHEM-ZINC01532282