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


NCID-ZINC04403519

 MMsINC code: MMs02384765
Type: Neutral
Formula: C24H18N2OS2
SMILES:   S(c1ccc(N=[N+]([O-])c2ccc(Sc3ccccc3)cc2)cc1)c1ccccc1
InChI:   InChI=1/C24H18N2OS2/c27-26(20-13-17-24(18-14-20)29-22-9-5-2-6-10-22)25-19-11-15-23(16-12-19)28-21-7-3-1-4-8-21/h1-18H/b26-25-

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)=126.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -9.30149  SlogP: 7.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407607  Sterimol/B1: 2.37319  Sterimol/B2: 4.1567  Sterimol/B3: 4.71761
  Sterimol/B4: 5.68594  Sterimol/L: 22.1864 
 
 Surface and Volume Properties
  Accessible surface: 700.508  Positive charged surface: 332.685  Negative charged surface: 367.823  Volume: 392.375
  Hydrophobic surface: 606.387  Hydrophilic surface: 94.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.