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


IFLAB-ZINC04505700

 MMsINC code: MMs02056891
Type: Neutral
Formula: C15H12FN3O2S
SMILES:   S1C=2N(C=C1C)C(=O)C(=CN=2)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C15H12FN3O2S/c1-9-8-19-14(21)12(7-18-15(19)22-9)13(20)17-6-10-2-4-11(16)5-3-10/h2-5,7-8H,6H2,1H3,(H,17,20)

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)=38.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -3.7521  SlogP: 2.3985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554439  Sterimol/B1: 2.35478  Sterimol/B2: 3.58804  Sterimol/B3: 3.67004
  Sterimol/B4: 7.72816  Sterimol/L: 15.2572 
 
 Surface and Volume Properties
  Accessible surface: 535.268  Positive charged surface: 281.499  Negative charged surface: 253.769  Volume: 273.125
  Hydrophobic surface: 388.211  Hydrophilic surface: 147.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.