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


PUBCHEM-ZINC01405009

 MMsINC code: MMs02800953
Type: Neutral
Formula: C19H12F2N4OS
SMILES:   s1cc(nc1-n1nc(cc1NC=O)-c1ccc(F)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C19H12F2N4OS/c20-14-5-1-12(2-6-14)16-9-18(22-11-26)25(24-16)19-23-17(10-27-19)13-3-7-15(21)8-4-13/h1-11H,(H,22,26)

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)=109.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.394 g/mol  logS: -6.80011  SlogP: 4.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.92782e-07  Sterimol/B1: 2.17955  Sterimol/B2: 2.19045  Sterimol/B3: 3.49268
  Sterimol/B4: 9.1687  Sterimol/L: 17.3823 
 
 Surface and Volume Properties
  Accessible surface: 604.266  Positive charged surface: 278.104  Negative charged surface: 326.162  Volume: 326.875
  Hydrophobic surface: 502.726  Hydrophilic surface: 101.54
 
 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.