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


ASINEX-ZINC04860858

 MMsINC code: MMs00387558
Type: Neutral
Formula: C17H16FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C17H16FN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3

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)=57.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -6.81967  SlogP: 4.24692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370351  Sterimol/B1: 2.30357  Sterimol/B2: 2.48471  Sterimol/B3: 4.78334
  Sterimol/B4: 7.27526  Sterimol/L: 18.4064 
 
 Surface and Volume Properties
  Accessible surface: 586.862  Positive charged surface: 292.65  Negative charged surface: 294.212  Volume: 313.75
  Hydrophobic surface: 455.933  Hydrophilic surface: 130.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.