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PUBCHEM-ZINC05553787

 MMsINC code: MMs03305388
Type: Neutral
Formula: C11H20O3S
SMILES:   S(OCC(CCCC)CC)(OCC#C)=O
InChI:   InChI=1/C11H20O3S/c1-4-7-8-11(6-3)10-14-15(12)13-9-5-2/h2,11H,4,6-10H2,1,3H3/t11-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.344 g/mol  logS: -4.07059  SlogP: 2.44791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423953  Sterimol/B1: 2.56213  Sterimol/B2: 3.86645  Sterimol/B3: 4.08884
  Sterimol/B4: 4.42985  Sterimol/L: 17.5085 
 
 Surface and Volume Properties
  Accessible surface: 506.53  Positive charged surface: 320.548  Negative charged surface: 185.982  Volume: 236.75
  Hydrophobic surface: 374.051  Hydrophilic surface: 132.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.