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


ASINEX-ZINC05023216

 MMsINC code: MMs00438334
Type: Neutral
Formula: C8H18N2O2S
SMILES:   S(=O)(=O)(NC1CCCCC1)CCN
InChI:   InChI=1/C8H18N2O2S/c9-6-7-13(11,12)10-8-4-2-1-3-5-8/h8,10H,1-7,9H2

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)=-13.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.31 g/mol  logS: -0.5615  SlogP: 0.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090068  Sterimol/B1: 3.05001  Sterimol/B2: 3.12303  Sterimol/B3: 3.36066
  Sterimol/B4: 5.4605  Sterimol/L: 12.3806 
 
 Surface and Volume Properties
  Accessible surface: 409.631  Positive charged surface: 295.559  Negative charged surface: 114.073  Volume: 193.25
  Hydrophobic surface: 259.505  Hydrophilic surface: 150.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.