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


IBS-ZINC00523692

 MMsINC code: MMs01745856
Type: Neutral
Formula: C16H13FN2OS2
SMILES:   s1c2cc(NC(=O)c3ccc(F)cc3)ccc2nc1SCC
InChI:   InChI=1/C16H13FN2OS2/c1-2-21-16-19-13-8-7-12(9-14(13)22-16)18-15(20)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,20)

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)=60.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -6.28531  SlogP: 4.7997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944411  Sterimol/B1: 2.44132  Sterimol/B2: 3.14223  Sterimol/B3: 3.99321
  Sterimol/B4: 4.28995  Sterimol/L: 19.7209 
 
 Surface and Volume Properties
  Accessible surface: 568.728  Positive charged surface: 284.954  Negative charged surface: 283.773  Volume: 292.75
  Hydrophobic surface: 450.632  Hydrophilic surface: 118.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.