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


ENAMINE-ZINC05267428

 MMsINC code: MMs01605853
Type: Neutral
Formula: C18H12F3N3O2S
SMILES:   s1c2c(nc1C(O)(CC1=NNC(=O)c3c1cccc3)C(F)(F)F)cccc2
InChI:   InChI=1/C18H12F3N3O2S/c19-18(20,21)17(26,16-22-12-7-3-4-8-14(12)27-16)9-13-10-5-1-2-6-11(10)15(25)24-23-13/h1-8,26H,9H2,(H,24,25)/t17-/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)=123.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.373 g/mol  logS: -5.23865  SlogP: 4.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106276  Sterimol/B1: 2.1753  Sterimol/B2: 4.87169  Sterimol/B3: 4.98527
  Sterimol/B4: 5.81069  Sterimol/L: 15.6676 
 
 Surface and Volume Properties
  Accessible surface: 556.237  Positive charged surface: 254.415  Negative charged surface: 301.822  Volume: 310.625
  Hydrophobic surface: 347.1  Hydrophilic surface: 209.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.