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


ENAMINE-ZINC05447351

 MMsINC code: MMs01615439
Type: Neutral
Formula: C19H11N3S
SMILES:   s1c2c(nc1/C(=C\c1cc3ncccc3cc1)/C#N)cccc2
InChI:   InChI=1/C19H11N3S/c20-12-15(19-22-16-5-1-2-6-18(16)23-19)10-13-7-8-14-4-3-9-21-17(14)11-13/h1-11H/b15-10+

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)=91.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.12459  SlogP: 4.90868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111556  Sterimol/B1: 2.8007  Sterimol/B2: 2.97503  Sterimol/B3: 3.3507
  Sterimol/B4: 5.34475  Sterimol/L: 18.1888 
 
 Surface and Volume Properties
  Accessible surface: 545.722  Positive charged surface: 281.129  Negative charged surface: 258.627  Volume: 294.125
  Hydrophobic surface: 444.645  Hydrophilic surface: 101.077
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.