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


ASINEX-ZINC01355812

 MMsINC code: MMs00244203
Type: Neutral
Formula: C16H15FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1Cc1occc1)C
InChI:   InChI=1/C16H15FN4O2S/c1-11-19-20-16(21(11)9-12-5-4-8-23-12)24-10-15(22)18-14-7-3-2-6-13(14)17/h2-8H,9-10H2,1H3,(H,18,22)

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)=64.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.3037  SlogP: 3.36412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276231  Sterimol/B1: 2.5514  Sterimol/B2: 2.87288  Sterimol/B3: 3.52948
  Sterimol/B4: 7.7917  Sterimol/L: 16.9686 
 
 Surface and Volume Properties
  Accessible surface: 584.213  Positive charged surface: 306.888  Negative charged surface: 277.325  Volume: 306.625
  Hydrophobic surface: 461.997  Hydrophilic surface: 122.216
 
 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.