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


PUBCHEM-ZINC01143142

 MMsINC code: MMs02778324
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C22H21N3O5S/c1-16-10-11-18(22(26)24-19-8-5-9-20(15-19)25(27)28)14-21(16)31(29,30)23-13-12-17-6-3-2-4-7-17/h2-11,14-15,23H,12-13H2,1H3,(H,24,26)

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)=97.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -5.97292  SlogP: 3.67649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117457  Sterimol/B1: 2.37318  Sterimol/B2: 3.55859  Sterimol/B3: 5.69183
  Sterimol/B4: 10.5858  Sterimol/L: 16.7611 
 
 Surface and Volume Properties
  Accessible surface: 715.797  Positive charged surface: 337.971  Negative charged surface: 377.826  Volume: 391.5
  Hydrophobic surface: 522.72  Hydrophilic surface: 193.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.