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


ENAMINE-ZINC00945084

 MMsINC code: MMs01236329
Type: Neutral
Formula: C16H11F2N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChI:   InChI=1/C16H11F2N3O3S2/c17-12-2-1-3-13(18)14(12)15(22)20-10-4-6-11(7-5-10)26(23,24)21-16-19-8-9-25-16/h1-9H,(H,19,21)(H,20,22)

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)=57.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.41 g/mol  logS: -5.07804  SlogP: 3.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711709  Sterimol/B1: 3.79524  Sterimol/B2: 3.83536  Sterimol/B3: 4.24442
  Sterimol/B4: 5.93877  Sterimol/L: 17.0713 
 
 Surface and Volume Properties
  Accessible surface: 581.492  Positive charged surface: 272.815  Negative charged surface: 308.677  Volume: 309.875
  Hydrophobic surface: 431.163  Hydrophilic surface: 150.329
 
 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.