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


ASINEX-ZINC04993849

 MMsINC code: MMs00426368
Type: Ionized
Formula: C16H19FN5OS+
SMILES:   S(CCC[NH2+]Cc1oc(cc1)-c1ccccc1F)c1nnnn1C
InChI:   InChI=1/C16H18FN5OS/c1-22-16(19-20-21-22)24-10-4-9-18-11-12-7-8-15(23-12)13-5-2-3-6-14(13)17/h2-3,5-8,18H,4,9-11H2,1H3/p+1

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)=24.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.00656  SlogP: 2.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276356  Sterimol/B1: 2.51794  Sterimol/B2: 3.36655  Sterimol/B3: 3.89181
  Sterimol/B4: 7.69476  Sterimol/L: 19.1629 
 
 Surface and Volume Properties
  Accessible surface: 638.082  Positive charged surface: 387.96  Negative charged surface: 216.156  Volume: 324.375
  Hydrophobic surface: 523.911  Hydrophilic surface: 114.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00426367
ASINEX-ZINC04993849