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


PUBCHEM-ZINC05797186

 MMsINC code: MMs03390281
Type: Ionized
Formula: C22H18N3O3S-
SMILES:   S\1\C(=C/c2c3c(n(c2)CC(=O)[O-])cccc3)\C(=O)N(C)/C/1=N\c1ccc(
cc1)C
InChI:   InChI=1/C22H19N3O3S/c1-14-7-9-16(10-8-14)23-22-24(2)21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,13H2,1-2H3,(H,26,27)/p-1/b19-11+,23-22+

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)=55.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.81742  SlogP: 3.19982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376736  Sterimol/B1: 2.49558  Sterimol/B2: 4.35843  Sterimol/B3: 5.45513
  Sterimol/B4: 5.70056  Sterimol/L: 19.6145 
 
 Surface and Volume Properties
  Accessible surface: 670.258  Positive charged surface: 346.412  Negative charged surface: 317.851  Volume: 372.875
  Hydrophobic surface: 492.181  Hydrophilic surface: 178.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03390280
PUBCHEM-ZINC05797186