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


ENAMINE-ZINC03345014

 MMsINC code: MMs01385662
Type: Neutral
Formula: C21H19N3S
SMILES:   s1c2c(nc1C1(C3N(CCCC3)c3c(C1)cccc3)C#N)cccc2
InChI:   InChI=1/C21H19N3S/c22-14-21(20-23-16-8-2-4-10-18(16)25-20)13-15-7-1-3-9-17(15)24-12-6-5-11-19(21)24/h1-4,7-10,19H,5-6,11-13H2/t19-,21-/m1/s1

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)=116.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -4.7231  SlogP: 4.67285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104632  Sterimol/B1: 2.48452  Sterimol/B2: 3.67236  Sterimol/B3: 5.58264
  Sterimol/B4: 8.37047  Sterimol/L: 16.1251 
 
 Surface and Volume Properties
  Accessible surface: 572.701  Positive charged surface: 319.446  Negative charged surface: 253.255  Volume: 329.75
  Hydrophobic surface: 509.921  Hydrophilic surface: 62.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.