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


ASINEX-ZINC00798278

 MMsINC code: MMs00168866
Type: Ionized
Formula: C13H9FNO3S-
SMILES:   s1c(NC(=O)c2ccc(F)cc2)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C13H10FNO3S/c1-7-6-10(13(17)18)12(19-7)15-11(16)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16)(H,17,18)/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)=31.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.283 g/mol  logS: -4.1581  SlogP: 1.81142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146191  Sterimol/B1: 2.4633  Sterimol/B2: 2.6372  Sterimol/B3: 2.67706
  Sterimol/B4: 6.54073  Sterimol/L: 15.2357 
 
 Surface and Volume Properties
  Accessible surface: 463.775  Positive charged surface: 206.428  Negative charged surface: 257.347  Volume: 234
  Hydrophobic surface: 348.567  Hydrophilic surface: 115.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00168865
ASINEX-ZINC00798278