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PUBCHEM-ZINC05996894

 MMsINC code: MMs03480920
Type: Neutral
Formula: C9H16O4S
SMILES:   SCCOC(=O)CCCCC(OC)=O
InChI:   InChI=1/C9H16O4S/c1-12-8(10)4-2-3-5-9(11)13-6-7-14/h14H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.289 g/mol  logS: -1.56272  SlogP: 1.1928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192016  Sterimol/B1: 2.37536  Sterimol/B2: 2.37554  Sterimol/B3: 2.81521
  Sterimol/B4: 3.42621  Sterimol/L: 18.388 
 
 Surface and Volume Properties
  Accessible surface: 483.611  Positive charged surface: 350.278  Negative charged surface: 133.333  Volume: 209.125
  Hydrophobic surface: 341.335  Hydrophilic surface: 142.276
 
 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.