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


ENAMINE-ZINC04871738

 MMsINC code: MMs01561285
Type: Neutral
Formula: C25H21N3S
SMILES:   s1c2c(nc1/C(=C/c1ccc(N(Cc3ccccc3)CC)cc1)/C#N)cccc2
InChI:   InChI=1/C25H21N3S/c1-2-28(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-26)25-27-23-10-6-7-11-24(23)29-25/h3-16H,2,18H2,1H3/b21-16+

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)=127.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -6.55857  SlogP: 6.65338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271305  Sterimol/B1: 2.30581  Sterimol/B2: 3.30039  Sterimol/B3: 3.45918
  Sterimol/B4: 9.04733  Sterimol/L: 20.3868 
 
 Surface and Volume Properties
  Accessible surface: 682.354  Positive charged surface: 371.822  Negative charged surface: 310.532  Volume: 396
  Hydrophobic surface: 562.502  Hydrophilic surface: 119.852
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.