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


CHEMDIV-ZINC04922094

 MMsINC code: MMs00967955
Type: Neutral
Formula: C21H18F2N2OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C21H18F2N2OS/c22-13-9-10-19(16(23)11-13)25-20(26)12-27-21-14-5-1-3-7-17(14)24-18-8-4-2-6-15(18)21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,25,26)

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)=95.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.45 g/mol  logS: -6.67002  SlogP: 5.12254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052619  Sterimol/B1: 2.43324  Sterimol/B2: 3.3835  Sterimol/B3: 3.97992
  Sterimol/B4: 9.68328  Sterimol/L: 17.1233 
 
 Surface and Volume Properties
  Accessible surface: 622.018  Positive charged surface: 351.053  Negative charged surface: 266.846  Volume: 343.25
  Hydrophobic surface: 544.203  Hydrophilic surface: 77.815
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.