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NCID-ZINC01764586

 MMsINC code: MMs02369047
Type: Neutral
Formula: C8H18O4S
SMILES:   S(=O)(=O)(CC(OC)C)CC(OC)C
InChI:   InChI=1/C8H18O4S/c1-7(11-3)5-13(9,10)6-8(2)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.294 g/mol  logS: -0.64141  SlogP: 0.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687022  Sterimol/B1: 2.11302  Sterimol/B2: 2.62159  Sterimol/B3: 3.4372
  Sterimol/B4: 5.07708  Sterimol/L: 12.5797 
 
 Surface and Volume Properties
  Accessible surface: 429.069  Positive charged surface: 325.454  Negative charged surface: 103.615  Volume: 203.625
  Hydrophobic surface: 331.601  Hydrophilic surface: 97.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.