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PUBCHEM-ZINC05113730

 MMsINC code: MMs03201890
Type: Neutral
Formula: C5H12O4S3
SMILES:   S(O)(=O)(=O)CCOCC(S)CS
InChI:   InChI=1/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.345 g/mol  logS: -1.73065  SlogP: -0.4467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638153  Sterimol/B1: 3.15084  Sterimol/B2: 3.2256  Sterimol/B3: 3.41458
  Sterimol/B4: 4.6017  Sterimol/L: 13.5199 
 
 Surface and Volume Properties
  Accessible surface: 422.563  Positive charged surface: 227.879  Negative charged surface: 194.684  Volume: 182.375
  Hydrophobic surface: 200.177  Hydrophilic surface: 222.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03201891
PUBCHEM-ZINC05113730