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


ENAMINE-ZINC06252567

 MMsINC code: MMs01660228
Type: Neutral
Formula: C26H19N3S
SMILES:   s1cc(nc1\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H19N3S/c1-4-10-20(11-5-1)24-19-30-25(27-24)17-16-22-18-29(23-14-8-3-9-15-23)28-26(22)21-12-6-2-7-13-21/h1-19H/b17-16+

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)=112.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.525 g/mol  logS: -7.27788  SlogP: 6.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693123  Sterimol/B1: 2.67624  Sterimol/B2: 2.88293  Sterimol/B3: 5.41894
  Sterimol/B4: 9.55248  Sterimol/L: 19.4023 
 
 Surface and Volume Properties
  Accessible surface: 711.696  Positive charged surface: 331.368  Negative charged surface: 380.328  Volume: 401.875
  Hydrophobic surface: 668.442  Hydrophilic surface: 43.254
 
 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.