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


PUBCHEM-ZINC05863162

 MMsINC code: MMs03422749
Type: Ionized
Formula: C8H12FN2O2S+
SMILES:   S(=O)(=O)(NCC[NH3+])c1ccc(F)cc1
InChI:   InChI=1/C8H11FN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,5-6,10H2/p+1

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)=9.56349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.26 g/mol  logS: -1.18481  SlogP: -0.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117926  Sterimol/B1: 2.38175  Sterimol/B2: 3.84407  Sterimol/B3: 4.55514
  Sterimol/B4: 4.76411  Sterimol/L: 12.4222 
 
 Surface and Volume Properties
  Accessible surface: 404.219  Positive charged surface: 250.397  Negative charged surface: 153.822  Volume: 187.375
  Hydrophobic surface: 241.935  Hydrophilic surface: 162.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03422748
PUBCHEM-ZINC05863162