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PUBCHEM-ZINC05822166

 MMsINC code: MMs03401160
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.14092 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: 0.0995267  Sterimol/B1: 3.22531  Sterimol/B2: 3.27462  Sterimol/B3: 3.89485
  Sterimol/B4: 5.72142  Sterimol/L: 12.1967 
 
 Surface and Volume Properties
  Accessible surface: 410.718  Positive charged surface: 264.168  Negative charged surface: 146.55  Volume: 187.75
  Hydrophobic surface: 252.478  Hydrophilic surface: 158.24
 
 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


MMs03401161
PUBCHEM-ZINC05822166