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


PUBCHEM-ZINC05718816

 MMsINC code: MMs03357525
Type: Neutral
Formula: C14H16F3N3O5S
SMILES:   S(=O)(=O)(CC(=O)N1CCN(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

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)=110.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.358 g/mol  logS: -3.48566  SlogP: 1.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613871  Sterimol/B1: 2.34893  Sterimol/B2: 3.54058  Sterimol/B3: 4.0778
  Sterimol/B4: 6.43272  Sterimol/L: 16.947 
 
 Surface and Volume Properties
  Accessible surface: 560.651  Positive charged surface: 293.094  Negative charged surface: 267.557  Volume: 302.625
  Hydrophobic surface: 323.891  Hydrophilic surface: 236.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03357526
PUBCHEM-ZINC05718816