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


ASINEX-ZINC01378921

 MMsINC code: MMs00251829
Type: Neutral
Formula: C19H16FN3O2S
SMILES:   s1c(C(=O)Nc2ccccc2C)c(nc1NC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C19H16FN3O2S/c1-11-5-3-4-6-15(11)22-18(25)16-12(2)21-19(26-16)23-17(24)13-7-9-14(20)10-8-13/h3-10H,1-2H3,(H,22,25)(H,21,23,24)

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)=84.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.42 g/mol  logS: -5.71799  SlogP: 4.40364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115385  Sterimol/B1: 2.10398  Sterimol/B2: 2.21334  Sterimol/B3: 3.62294
  Sterimol/B4: 8.80781  Sterimol/L: 19.8472 
 
 Surface and Volume Properties
  Accessible surface: 618.689  Positive charged surface: 326.702  Negative charged surface: 291.986  Volume: 329
  Hydrophobic surface: 528.019  Hydrophilic surface: 90.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.