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


IFLAB-ZINC04078042

 MMsINC code: MMs02013535
Type: Neutral
Formula: C17H13FN4O2S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(F)cc1)NC(=O)c1ccccc1
InChI:   InChI=1/C17H13FN4O2S2/c18-12-6-8-13(9-7-12)19-14(23)10-25-17-22-21-16(26-17)20-15(24)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,23)(H,20,21,24)

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)=85.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -7.20763  SlogP: 3.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433698  Sterimol/B1: 2.59746  Sterimol/B2: 2.61441  Sterimol/B3: 3.60349
  Sterimol/B4: 4.69947  Sterimol/L: 23.1864 
 
 Surface and Volume Properties
  Accessible surface: 644.634  Positive charged surface: 301.658  Negative charged surface: 342.976  Volume: 326.75
  Hydrophobic surface: 471.478  Hydrophilic surface: 173.156
 
 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.