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PUBCHEM-ZINC02493972

 MMsINC code: MMs02889481
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6518 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: 0.0409441  Sterimol/B1: 2.83206  Sterimol/B2: 3.08476  Sterimol/B3: 3.54767
  Sterimol/B4: 3.6582  Sterimol/L: 16.154 
 
 Surface and Volume Properties
  Accessible surface: 441.976  Positive charged surface: 327.062  Negative charged surface: 114.914  Volume: 199.25
  Hydrophobic surface: 319.214  Hydrophilic surface: 122.762
 
 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.