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


IFLAB-ZINC05184574

 MMsINC code: MMs02079193
Type: Neutral
Formula: C16H12FN3O3S2
SMILES:   s1ccnc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C16H12FN3O3S2/c17-11-5-7-12(8-6-11)25(22,23)20-14-4-2-1-3-13(14)15(21)19-16-18-9-10-24-16/h1-10,20H,(H,18,19,21)

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)=65.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -4.78306  SlogP: 3.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178518  Sterimol/B1: 2.28482  Sterimol/B2: 3.54058  Sterimol/B3: 5.75102
  Sterimol/B4: 8.96342  Sterimol/L: 14.2207 
 
 Surface and Volume Properties
  Accessible surface: 556.506  Positive charged surface: 270.772  Negative charged surface: 285.735  Volume: 305.375
  Hydrophobic surface: 430.076  Hydrophilic surface: 126.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.