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


ENAMINE-ZINC03324610

MMsINC code: MMs01372305

Type: Neutral
Formula: C22H18N4O5S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1NC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc
2)cc1
InChI:   InChI=1/C22H18N4O5S2/c1-2-25(16-6-4-3-5-7-16)33(30,31)18-11-8-15(9-12-18)21(27)24-22-23-19-13-10-17(26(28)29)14-20(19)32-22/h3-14H,2H2,1H3,(H,23,24,27)

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)=107.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.541 g/mol  logS: -7.49658  SlogP: 4.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371457  Sterimol/B1: 2.1404  Sterimol/B2: 2.4408  Sterimol/B3: 5.94281
  Sterimol/B4: 7.14759  Sterimol/L: 22.382 
 
 Surface and Volume Properties
  Accessible surface: 707.693  Positive charged surface: 321.862  Negative charged surface: 385.83  Volume: 407.125
  Hydrophobic surface: 480.298  Hydrophilic surface: 227.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.