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


ENAMINE-ZINC06786294

 MMsINC code: MMs01696523
Type: Neutral
Formula: C15H13F2N3O3S
SMILES:   S(C(F)F)c1ccc(NC(=O)CNc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C15H13F2N3O3S/c16-15(17)24-13-6-4-10(5-7-13)19-14(21)9-18-11-2-1-3-12(8-11)20(22)23/h1-8,15,18H,9H2,(H,19,21)

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)=102.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.349 g/mol  logS: -5.07327  SlogP: 4.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142215  Sterimol/B1: 2.60555  Sterimol/B2: 3.12829  Sterimol/B3: 3.2162
  Sterimol/B4: 6.33017  Sterimol/L: 18.9042 
 
 Surface and Volume Properties
  Accessible surface: 572.218  Positive charged surface: 255.627  Negative charged surface: 316.591  Volume: 291.125
  Hydrophobic surface: 316.604  Hydrophilic surface: 255.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.