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


CHEMDIV-ZINC06805037

 MMsINC code: MMs01032237
Type: Neutral
Formula: C21H15FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)C1=Nc2ncccc2C(=O)N1c1ccccc1
InChI:   InChI=1/C21H15FN4O2S/c22-16-10-4-5-11-17(16)24-18(27)13-29-21-25-19-15(9-6-12-23-19)20(28)26(21)14-7-2-1-3-8-14/h1-12H,13H2,(H,24,27)

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)=106.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.441 g/mol  logS: -6.30169  SlogP: 4.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367479  Sterimol/B1: 2.56298  Sterimol/B2: 3.40253  Sterimol/B3: 3.52726
  Sterimol/B4: 11.5181  Sterimol/L: 17.5484 
 
 Surface and Volume Properties
  Accessible surface: 648.802  Positive charged surface: 368.335  Negative charged surface: 280.467  Volume: 358.625
  Hydrophobic surface: 526.305  Hydrophilic surface: 122.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.