logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05172255

 MMsINC code: MMs03220153
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(=O)(=O)(N1CCCCC1CC)C
InChI:   InChI=1/C8H17NO2S/c1-3-8-6-4-5-7-9(8)12(2,10)11/h8H,3-7H2,1-2H3/t8-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=31.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.75771  SlogP: 1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196708  Sterimol/B1: 2.08964  Sterimol/B2: 2.78101  Sterimol/B3: 3.73235
  Sterimol/B4: 7.29849  Sterimol/L: 9.64845 
 
 Surface and Volume Properties
  Accessible surface: 368.782  Positive charged surface: 252.421  Negative charged surface: 116.361  Volume: 183.125
  Hydrophobic surface: 293.814  Hydrophilic surface: 74.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.