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


ASINEX-ZINC00778290

 MMsINC code: MMs00158017
Type: Neutral
Formula: C20H14BrN3O4S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)Nc1ccc(S(=O)(=O)N)cc1)/C#N
InChI:   InChI=1/C20H14BrN3O4S/c21-15-3-1-13(2-4-15)19-10-7-17(28-19)11-14(12-22)20(25)24-16-5-8-18(9-6-16)29(23,26)27/h1-11H,(H,24,25)(H2,23,26,27)/b14-11+

Download   format file 
Drug Similarity  |  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)=55.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.319 g/mol  logS: -7.7114  SlogP: 3.90218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102728  Sterimol/B1: 2.80316  Sterimol/B2: 3.43964  Sterimol/B3: 3.85773
  Sterimol/B4: 6.76665  Sterimol/L: 21.995 
 
 Surface and Volume Properties
  Accessible surface: 681.951  Positive charged surface: 290.916  Negative charged surface: 391.035  Volume: 370.75
  Hydrophobic surface: 460.953  Hydrophilic surface: 220.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00158018
ASINEX-ZINC00778290