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


ASINEX-ZINC00191473

 MMsINC code: MMs00088860
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)C(C)C
InChI:   InChI=1/C11H18N2OS/c1-7(2)10-5-8(3-4-14-10)9-6-15-11(12)13-9/h6-8,10H,3-5H2,1-2H3,(H2,12,13)/t8-,10-/m1/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)=32.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.06541  SlogP: 2.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106695  Sterimol/B1: 2.11161  Sterimol/B2: 3.01874  Sterimol/B3: 3.28711
  Sterimol/B4: 6.73524  Sterimol/L: 12.8743 
 
 Surface and Volume Properties
  Accessible surface: 433.099  Positive charged surface: 290.713  Negative charged surface: 142.386  Volume: 221.875
  Hydrophobic surface: 289.694  Hydrophilic surface: 143.405
 
 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.