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


PUBCHEM-ZINC03129731

 MMsINC code: MMs02998131
Type: Neutral
Formula: C24H16N2O5S2
SMILES:   S(c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(Sc3ccc([N+](=O)[O-])cc
3)cc2)cc1
InChI:   InChI=1/C24H16N2O5S2/c27-25(28)17-1-9-21(10-2-17)32-23-13-5-19(6-14-23)31-20-7-15-24(16-8-20)33-22-11-3-18(4-12-22)26(29)30/h1-16H

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)=139.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -10.4386  SlogP: 7.5977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064166  Sterimol/B1: 3.19679  Sterimol/B2: 4.80647  Sterimol/B3: 5.72676
  Sterimol/B4: 6.09356  Sterimol/L: 21.8946 
 
 Surface and Volume Properties
  Accessible surface: 740.533  Positive charged surface: 294.818  Negative charged surface: 445.715  Volume: 410.25
  Hydrophobic surface: 507.241  Hydrophilic surface: 233.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.