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


PUBCHEM-ZINC01049184

 MMsINC code: MMs02760783
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc
2)cc1
InChI:   InChI=1/C22H21N3O5S/c1-16-14-18(8-13-21(16)25(27)28)22(26)23-19-9-11-20(12-10-19)31(29,30)24(2)15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,23,26)

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)=110.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -5.98703  SlogP: 4.24262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341798  Sterimol/B1: 2.66557  Sterimol/B2: 3.64997  Sterimol/B3: 4.04895
  Sterimol/B4: 5.72727  Sterimol/L: 22.996 
 
 Surface and Volume Properties
  Accessible surface: 695.695  Positive charged surface: 356.576  Negative charged surface: 339.119  Volume: 393.875
  Hydrophobic surface: 535.558  Hydrophilic surface: 160.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.