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


ASINEX-ZINC00702676

 MMsINC code: MMs00149123
Type: Neutral
Formula: C18H16FN3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2)C)cc1
InChI:   InChI=1/C18H16FN3O4S2/c1-12(26-15-6-2-13(19)3-7-15)17(23)21-14-4-8-16(9-5-14)28(24,25)22-18-20-10-11-27-18/h2-12H,1H3,(H,20,22)(H,21,23)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=81.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -5.18709  SlogP: 3.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367884  Sterimol/B1: 2.32655  Sterimol/B2: 3.79016  Sterimol/B3: 5.27294
  Sterimol/B4: 6.32148  Sterimol/L: 19.7437 
 
 Surface and Volume Properties
  Accessible surface: 643.286  Positive charged surface: 329.609  Negative charged surface: 313.676  Volume: 346.75
  Hydrophobic surface: 465.734  Hydrophilic surface: 177.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.