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PUBCHEM-ZINC05821847

 MMsINC code: MMs03400861
Type: Neutral
Formula: C8H18O3S
SMILES:   S(O)(=O)(=O)CC(CCCC)CC
InChI:   InChI=1/C8H18O3S/c1-3-5-6-8(4-2)7-12(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=7.90063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -2.40272  SlogP: 1.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102367  Sterimol/B1: 3.25574  Sterimol/B2: 3.26923  Sterimol/B3: 4.41658
  Sterimol/B4: 5.37865  Sterimol/L: 11.9893 
 
 Surface and Volume Properties
  Accessible surface: 406.724  Positive charged surface: 261.025  Negative charged surface: 145.698  Volume: 186.875
  Hydrophobic surface: 245.639  Hydrophilic surface: 161.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03400862
PUBCHEM-ZINC05821847