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PUBCHEM-ZINC05820747

 MMsINC code: MMs03399725
Type: Neutral
Formula: C8H18O3S
SMILES:   S(OC(C)C)(=O)(=O)CCCCC
InChI:   InChI=1/C8H18O3S/c1-4-5-6-7-12(9,10)11-8(2)3/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -2.17011  SlogP: 1.9314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694446  Sterimol/B1: 2.87703  Sterimol/B2: 2.94648  Sterimol/B3: 3.97708
  Sterimol/B4: 4.62851  Sterimol/L: 13.7886 
 
 Surface and Volume Properties
  Accessible surface: 419.465  Positive charged surface: 275.287  Negative charged surface: 144.178  Volume: 190.75
  Hydrophobic surface: 286.27  Hydrophilic surface: 133.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.