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


ENAMINE-ZINC03406556

 MMsINC code: MMs01423153
Type: Neutral
Formula: C21H16BrClN4OS
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)CSc1ncc(n1CC=C)-c1ccc(Cl)cc1
InChI:   InChI=1/C21H16BrClN4OS/c1-2-9-26-18(14-3-6-16(23)7-4-14)11-24-21(26)29-13-17-10-20(28)27-12-15(22)5-8-19(27)25-17/h2-8,10-12H,1,9,13H2

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)=81.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.809 g/mol  logS: -8.48713  SlogP: 5.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561775  Sterimol/B1: 2.17601  Sterimol/B2: 3.89612  Sterimol/B3: 4.95503
  Sterimol/B4: 7.78124  Sterimol/L: 22.7345 
 
 Surface and Volume Properties
  Accessible surface: 710.183  Positive charged surface: 316.885  Negative charged surface: 393.298  Volume: 395.25
  Hydrophobic surface: 553.211  Hydrophilic surface: 156.972
 
 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.