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


ASINEX-ZINC00832096

 MMsINC code: MMs00185683
Type: Neutral
Formula: C20H18BrN3O3S
SMILES:   Brc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C20H18BrN3O3S/c21-17-6-8-18(9-7-17)24(28(26,27)19-4-2-1-3-5-19)15-20(25)23-14-16-10-12-22-13-11-16/h1-13H,14-15H2,(H,23,25)

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)=79.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.352 g/mol  logS: -4.89502  SlogP: 3.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892577  Sterimol/B1: 2.85405  Sterimol/B2: 3.14938  Sterimol/B3: 4.91058
  Sterimol/B4: 11.3697  Sterimol/L: 16.718 
 
 Surface and Volume Properties
  Accessible surface: 679.301  Positive charged surface: 362.138  Negative charged surface: 317.163  Volume: 379.75
  Hydrophobic surface: 576.328  Hydrophilic surface: 102.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.