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PUBCHEM-ZINC04626290

 MMsINC code: MMs03142889
Type: Neutral
Formula: C10H22O3S
SMILES:   S(=O)(CC(O)COC(C)C)CCCC
InChI:   InChI=1/C10H22O3S/c1-4-5-6-14(12)8-10(11)7-13-9(2)3/h9-11H,4-8H2,1-3H3/t10-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.349 g/mol  logS: -1.48991  SlogP: 1.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361923  Sterimol/B1: 3.13417  Sterimol/B2: 3.38647  Sterimol/B3: 3.56131
  Sterimol/B4: 3.57747  Sterimol/L: 17.3047 
 
 Surface and Volume Properties
  Accessible surface: 497.079  Positive charged surface: 371.743  Negative charged surface: 125.336  Volume: 232
  Hydrophobic surface: 357.376  Hydrophilic surface: 139.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.