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


ASINEX-ZINC04854228

 MMsINC code: MMs00383358
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2C2CCCCC2)cccc1
InChI:   InChI=1/C20H22N2OS/c1-2-7-14(8-3-1)20-22-17(15-9-4-5-10-18(15)23-20)13-16(21-22)19-11-6-12-24-19/h4-6,9-12,14,17,20H,1-3,7-8,13H2/t17-,20-/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)=84.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -5.41708  SlogP: 5.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907947  Sterimol/B1: 2.99055  Sterimol/B2: 3.10739  Sterimol/B3: 3.96036
  Sterimol/B4: 11.1811  Sterimol/L: 13.1336 
 
 Surface and Volume Properties
  Accessible surface: 580.012  Positive charged surface: 359.733  Negative charged surface: 220.279  Volume: 329.625
  Hydrophobic surface: 568.117  Hydrophilic surface: 11.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.