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


PUBCHEM-ZINC05718816

 MMsINC code: MMs03357526
Type: Ionized
Formula: C14H17F3N3O5S+
SMILES:   S(=O)(=O)(CC(=O)N1CC[NH+](CC1)C)c1ccc(cc1[N+](=O)[O-])C(F)(F
)F
InChI:   InChI=1/C14H16F3N3O5S/c1-18-4-6-19(7-5-18)13(21)9-26(24,25)12-3-2-10(14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3/p+1

Download   format file 
Drug Similarity  |  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)=65.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.366 g/mol  logS: -3.46127  SlogP: 0.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578902  Sterimol/B1: 2.6149  Sterimol/B2: 3.32848  Sterimol/B3: 4.61449
  Sterimol/B4: 6.36723  Sterimol/L: 16.67 
 
 Surface and Volume Properties
  Accessible surface: 554.169  Positive charged surface: 289.177  Negative charged surface: 264.992  Volume: 310.5
  Hydrophobic surface: 278.353  Hydrophilic surface: 275.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03357525
PUBCHEM-ZINC05718816