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NCID-ZINC01640036

 MMsINC code: MMs02282153
Type: Neutral
Formula: C10H22OS
SMILES:   S(=O)(CCC(C)C)CCC(C)C
InChI:   InChI=1/C10H22OS/c1-9(2)5-7-12(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.351 g/mol  logS: -2.97003  SlogP: 2.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598608  Sterimol/B1: 2.09032  Sterimol/B2: 2.6718  Sterimol/B3: 4.45217
  Sterimol/B4: 4.51647  Sterimol/L: 15.0346 
 
 Surface and Volume Properties
  Accessible surface: 447.848  Positive charged surface: 331.429  Negative charged surface: 116.42  Volume: 212.75
  Hydrophobic surface: 337.38  Hydrophilic surface: 110.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.