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


ENAMINE-ZINC03305817

 MMsINC code: MMs01361064
Type: Ionized
Formula: C20H23F2N4O2S+
SMILES:   s1c2nc(nc(Nc3ccc(OC(F)F)cc3)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C20H22F2N4O2S/c1-12-13(2)29-19-17(12)18(23-14-3-5-15(6-4-14)28-20(21)22)24-16(25-19)11-26-7-9-27-10-8-26/h3-6,20H,7-11H2,1-2H3,(H,23,24,25)/p+1

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)=84.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.492 g/mol  logS: -5.06272  SlogP: 3.75454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100725  Sterimol/B1: 3.90551  Sterimol/B2: 4.19524  Sterimol/B3: 4.64793
  Sterimol/B4: 7.83487  Sterimol/L: 15.6507 
 
 Surface and Volume Properties
  Accessible surface: 656.685  Positive charged surface: 419.214  Negative charged surface: 232.635  Volume: 376.875
  Hydrophobic surface: 505.209  Hydrophilic surface: 151.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01361063
ENAMINE-ZINC03305817