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


ASINEX-ZINC00659363

 MMsINC code: MMs00146412
Type: Neutral
Formula: C20H22N6O2S
SMILES:   S(C(CC)C(=O)Nc1noc(c1)C)c1nc2n(c3c(c2nn1)cccc3)CCC
InChI:   InChI=1/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)/t15-/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)=79.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.502 g/mol  logS: -6.99298  SlogP: 4.46172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203201  Sterimol/B1: 2.46211  Sterimol/B2: 5.00121  Sterimol/B3: 7.87038
  Sterimol/B4: 8.05348  Sterimol/L: 14.7675 
 
 Surface and Volume Properties
  Accessible surface: 695.119  Positive charged surface: 400.665  Negative charged surface: 289.108  Volume: 379.125
  Hydrophobic surface: 510.968  Hydrophilic surface: 184.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.