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NCID-ZINC01724609

 MMsINC code: MMs02348596
Type: Neutral
Formula: C8H14O4S
SMILES:   S(CC(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.262 g/mol  logS: -2.05318  SlogP: 0.8458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167252  Sterimol/B1: 2.22882  Sterimol/B2: 2.37522  Sterimol/B3: 2.37546
  Sterimol/B4: 3.63775  Sterimol/L: 17.3898 
 
 Surface and Volume Properties
  Accessible surface: 456.914  Positive charged surface: 321.33  Negative charged surface: 135.584  Volume: 191.75
  Hydrophobic surface: 294.271  Hydrophilic surface: 162.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.