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


ENAMINE-ZINC05574709

 MMsINC code: MMs01624169
Type: Neutral
Formula: C23H18N4S2
SMILES:   s1cccc1-c1nn(cc1\C=C(/C#N)\c1sc2CCCCc2n1)-c1ccccc1
InChI:   InChI=1/C23H18N4S2/c24-14-16(23-25-19-9-4-5-10-20(19)29-23)13-17-15-27(18-7-2-1-3-8-18)26-22(17)21-11-6-12-28-21/h1-3,6-8,11-13,15H,4-5,9-10H2/b16-13+

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)=104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.557 g/mol  logS: -5.82049  SlogP: 6.00022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139972  Sterimol/B1: 2.96309  Sterimol/B2: 2.98921  Sterimol/B3: 3.38367
  Sterimol/B4: 10.8589  Sterimol/L: 18.9483 
 
 Surface and Volume Properties
  Accessible surface: 687.701  Positive charged surface: 370.736  Negative charged surface: 316.965  Volume: 388.125
  Hydrophobic surface: 590.102  Hydrophilic surface: 97.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.