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


ENAMINE-ZINC06648568

 MMsINC code: MMs01690106
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c(nnc1-c1ccccc1)-c1c(n[nH]c1CC)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C22H22N4O2S/c1-4-13-11-15(17(27)12-18(13)28-3)20-19(16(5-2)23-24-20)22-26-25-21(29-22)14-9-7-6-8-10-14/h6-12,27H,4-5H2,1-3H3,(H,23,24)

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)=112.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -7.80317  SlogP: 5.10114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16987  Sterimol/B1: 2.26956  Sterimol/B2: 6.66528  Sterimol/B3: 6.96722
  Sterimol/B4: 7.97144  Sterimol/L: 14.5987 
 
 Surface and Volume Properties
  Accessible surface: 672.158  Positive charged surface: 444.115  Negative charged surface: 228.042  Volume: 383.5
  Hydrophobic surface: 489.367  Hydrophilic surface: 182.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.