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


ENAMINE-ZINC03469257

 MMsINC code: MMs01460701
Type: Neutral
Formula: C17H15FN4OS2
SMILES:   s1c(nnc1SC(C(=O)Nc1ccccc1)C)Nc1ccccc1F
InChI:   InChI=1/C17H15FN4OS2/c1-11(15(23)19-12-7-3-2-4-8-12)24-17-22-21-16(25-17)20-14-10-6-5-9-13(14)18/h2-11H,1H3,(H,19,23)(H,20,21)/t11-/m0/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)=98.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -7.18517  SlogP: 4.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145202  Sterimol/B1: 2.35922  Sterimol/B2: 3.92392  Sterimol/B3: 4.15769
  Sterimol/B4: 5.37076  Sterimol/L: 20.9295 
 
 Surface and Volume Properties
  Accessible surface: 623.468  Positive charged surface: 303.549  Negative charged surface: 319.918  Volume: 327.875
  Hydrophobic surface: 483.632  Hydrophilic surface: 139.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.