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PUBCHEM-ZINC02493974

 MMsINC code: MMs02889482
Type: Neutral
Formula: C8H18O4S
SMILES:   S(=O)(=O)(CC(O)COC)CCCC
InChI:   InChI=1/C8H18O4S/c1-3-4-5-13(10,11)7-8(9)6-12-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.294 g/mol  logS: -0.68601  SlogP: 0.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417969  Sterimol/B1: 2.92337  Sterimol/B2: 3.09081  Sterimol/B3: 3.52986
  Sterimol/B4: 3.73405  Sterimol/L: 16.1444 
 
 Surface and Volume Properties
  Accessible surface: 442.115  Positive charged surface: 326.466  Negative charged surface: 115.648  Volume: 200
  Hydrophobic surface: 318.706  Hydrophilic surface: 123.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.