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


ASINEX-ZINC02970937

 MMsINC code: MMs00282476
Type: Neutral
Formula: C16H14FN3O3S
SMILES:   S1(=O)(=O)N=C(NCCNC(=O)c2ccccc2F)c2c1cccc2
InChI:   InChI=1/C16H14FN3O3S/c17-13-7-3-1-5-11(13)16(21)19-10-9-18-15-12-6-2-4-8-14(12)24(22,23)20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)

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)=55.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -4.26268  SlogP: 1.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724696  Sterimol/B1: 2.52358  Sterimol/B2: 3.06155  Sterimol/B3: 3.0696
  Sterimol/B4: 6.60035  Sterimol/L: 18.8759 
 
 Surface and Volume Properties
  Accessible surface: 578.807  Positive charged surface: 287.103  Negative charged surface: 291.704  Volume: 293.375
  Hydrophobic surface: 420.541  Hydrophilic surface: 158.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.