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


ENAMINE-ZINC05446126

 MMsINC code: MMs01614426
Type: Neutral
Formula: C22H19N3S
SMILES:   s1c2c(nc1/C(=C/C=C/1\N(c3c(cccc3)C\1(C)C)C)/C#N)cccc2
InChI:   InChI=1/C22H19N3S/c1-22(2)16-8-4-6-10-18(16)25(3)20(22)13-12-15(14-23)21-24-17-9-5-7-11-19(17)26-21/h4-13H,1-3H3/b15-12+,20-13-

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)=129.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -5.64868  SlogP: 5.51478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237239  Sterimol/B1: 2.41647  Sterimol/B2: 3.81378  Sterimol/B3: 4.82324
  Sterimol/B4: 7.16692  Sterimol/L: 18.7272 
 
 Surface and Volume Properties
  Accessible surface: 617.863  Positive charged surface: 344.676  Negative charged surface: 273.187  Volume: 352.875
  Hydrophobic surface: 491.943  Hydrophilic surface: 125.92
 
 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.