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


ASINEX-ZINC04602124

MMsINC code: MMs00355298

Type: Neutral
Formula: C13H14FN3O2S
SMILES:   S(CC(=O)NCCC)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C13H14FN3O2S/c1-2-7-15-11(18)8-20-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,18)

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)=36.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.97158  SlogP: 2.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626683  Sterimol/B1: 2.3745  Sterimol/B2: 2.3766  Sterimol/B3: 3.61553
  Sterimol/B4: 3.71596  Sterimol/L: 20.3553 
 
 Surface and Volume Properties
  Accessible surface: 549.107  Positive charged surface: 309.959  Negative charged surface: 239.148  Volume: 260.875
  Hydrophobic surface: 368.568  Hydrophilic surface: 180.539
 
 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.