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


CHEMBRIDGE-ZINC02836893

 MMsINC code: MMs00723090
Type: Neutral
Formula: C23H26N6O2S
SMILES:   S(CC(=O)N1CCN(CC1)c1ccccc1)c1nnc(n1C)-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C23H26N6O2S/c1-17(30)24-19-8-6-7-18(15-19)22-25-26-23(27(22)2)32-16-21(31)29-13-11-28(12-14-29)20-9-4-3-5-10-20/h3-10,15H,11-14,16H2,1-2H3,(H,24,30)

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)=172.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.567 g/mol  logS: -6.33281  SlogP: 3.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292572  Sterimol/B1: 2.05008  Sterimol/B2: 3.19523  Sterimol/B3: 4.41804
  Sterimol/B4: 9.34407  Sterimol/L: 21.8362 
 
 Surface and Volume Properties
  Accessible surface: 753.356  Positive charged surface: 479.816  Negative charged surface: 273.541  Volume: 424.375
  Hydrophobic surface: 587.878  Hydrophilic surface: 165.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.