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PUBCHEM-ZINC05955728

 MMsINC code: MMs03459290
Type: Neutral
Formula: C6H14OS
SMILES:   S(=O)(C(C)(C)C)CC
InChI:   InChI=1/C6H14OS/c1-5-8(7)6(2,3)4/h5H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.16003  SlogP: 1.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237033  Sterimol/B1: 3.07513  Sterimol/B2: 3.60429  Sterimol/B3: 3.6454
  Sterimol/B4: 3.66333  Sterimol/L: 10.0344 
 
 Surface and Volume Properties
  Accessible surface: 319.248  Positive charged surface: 218.356  Negative charged surface: 100.892  Volume: 143.375
  Hydrophobic surface: 218.356  Hydrophilic surface: 100.892
 
 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.