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


CHEMDIV-ZINC02932997

 MMsINC code: MMs00893723
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)N(CCCC)C)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4OS/c1-3-4-14-26(2)20(27)16-28-22-24-19-13-9-8-12-18(19)21(25-22)23-15-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,24,25)

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)=54.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.74396  SlogP: 4.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032963  Sterimol/B1: 2.28219  Sterimol/B2: 2.39644  Sterimol/B3: 5.03705
  Sterimol/B4: 9.25197  Sterimol/L: 21.7913 
 
 Surface and Volume Properties
  Accessible surface: 729.86  Positive charged surface: 468.715  Negative charged surface: 255.966  Volume: 397.375
  Hydrophobic surface: 597.454  Hydrophilic surface: 132.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.