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NCID-ZINC01687097

 MMsINC code: MMs02319811
Type: Neutral
Formula: C8H14O4S
SMILES:   S(CCOC(=O)C)CCOC(=O)C
InChI:   InChI=1/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.262 g/mol  logS: -1.41348  SlogP: 0.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178139  Sterimol/B1: 2.37487  Sterimol/B2: 2.37589  Sterimol/B3: 2.53274
  Sterimol/B4: 3.82344  Sterimol/L: 17.0596 
 
 Surface and Volume Properties
  Accessible surface: 457.244  Positive charged surface: 304.395  Negative charged surface: 152.849  Volume: 194.125
  Hydrophobic surface: 330.3  Hydrophilic surface: 126.944
 
 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.