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


CHEMSTAR-ZINC04083750

 MMsINC code: MMs01100947
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\Cc1ccccc1)c1cc(cc
c1)C
InChI:   InChI=1/C26H23N3OS2/c1-3-28-21-14-7-8-15-22(21)31-25(28)23-24(30)29(20-13-9-10-18(2)16-20)26(32-23)27-17-19-11-5-4-6-12-19/h4-16H,3,17H2,1-2H3/b25-23-,27-26-

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)=176.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.12222  SlogP: 6.69872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119717  Sterimol/B1: 2.49057  Sterimol/B2: 6.10513  Sterimol/B3: 6.27041
  Sterimol/B4: 6.51739  Sterimol/L: 18.5694 
 
 Surface and Volume Properties
  Accessible surface: 731.08  Positive charged surface: 403.788  Negative charged surface: 327.292  Volume: 432
  Hydrophobic surface: 613.025  Hydrophilic surface: 118.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.