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


ASINEX-ZINC04866448

 MMsINC code: MMs00389941
Type: Neutral
Formula: C15H12FN3O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(F)cc1)=N/N=C\c1occc1
InChI:   InChI=1/C15H12FN3O2S/c16-11-5-3-10(4-6-11)8-13-14(20)18-15(22-13)19-17-9-12-2-1-7-21-12/h1-7,9,13H,8H2,(H,18,19,20)/b17-9-/t13-/m1/s1

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)=52.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -5.32493  SlogP: 2.58287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195632  Sterimol/B1: 2.98355  Sterimol/B2: 2.98746  Sterimol/B3: 4.34539
  Sterimol/B4: 5.52867  Sterimol/L: 17.4857 
 
 Surface and Volume Properties
  Accessible surface: 546.426  Positive charged surface: 289.785  Negative charged surface: 256.641  Volume: 276.125
  Hydrophobic surface: 395.008  Hydrophilic surface: 151.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.