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


ASINEX-ZINC00207016

 MMsINC code: MMs00092322
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)(CC)C
InChI:   InChI=1/C11H18N2OS/c1-3-11(2)6-8(4-5-14-11)9-7-15-10(12)13-9/h7-8H,3-6H2,1-2H3,(H2,12,13)/t8-,11+/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)=36.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.19085  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160214  Sterimol/B1: 2.42839  Sterimol/B2: 2.67362  Sterimol/B3: 5.10275
  Sterimol/B4: 5.26696  Sterimol/L: 12.8297 
 
 Surface and Volume Properties
  Accessible surface: 431.391  Positive charged surface: 289.915  Negative charged surface: 141.476  Volume: 221.5
  Hydrophobic surface: 292.995  Hydrophilic surface: 138.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.