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


ENAMINE-ZINC04516317

 MMsINC code: MMs01545212
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C18H19FN4O2S/c1-3-23-17(15-5-4-10-25-15)21-22-18(23)26-11-16(24)20-12(2)13-6-8-14(19)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)/t12-/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)=45.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.64351  SlogP: 4.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268594  Sterimol/B1: 2.40575  Sterimol/B2: 3.32743  Sterimol/B3: 3.74686
  Sterimol/B4: 7.19723  Sterimol/L: 20.2003 
 
 Surface and Volume Properties
  Accessible surface: 646.649  Positive charged surface: 352.78  Negative charged surface: 293.869  Volume: 343.25
  Hydrophobic surface: 499.998  Hydrophilic surface: 146.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.