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


IBS-ZINC04950781

 MMsINC code: MMs01908762
Type: Neutral
Formula: C22H22N6OS
SMILES:   s1c2c(ncnc2Nc2ncccc2)c2c3c(CCCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C22H22N6OS/c1-2-6-15-14(5-1)17-18-19(20(25-13-24-18)26-16-7-3-4-8-23-16)30-22(17)27-21(15)28-9-11-29-12-10-28/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,23,24,25,26)

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)=135.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -6.18765  SlogP: 4.09344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325432  Sterimol/B1: 2.98206  Sterimol/B2: 3.46469  Sterimol/B3: 3.71305
  Sterimol/B4: 8.11489  Sterimol/L: 18.7724 
 
 Surface and Volume Properties
  Accessible surface: 658.472  Positive charged surface: 499.23  Negative charged surface: 153.662  Volume: 384.875
  Hydrophobic surface: 547.214  Hydrophilic surface: 111.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.