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


ENAMINE-ZINC03192494

 MMsINC code: MMs01301755
Type: Neutral
Formula: C19H19FN4O3S
SMILES:   S(\C=C/1\NC(=O)NC(C\1C(OC)=O)c1ccc(F)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H19FN4O3S/c1-10-8-11(2)22-19(21-10)28-9-14-15(17(25)27-3)16(24-18(26)23-14)12-4-6-13(20)7-5-12/h4-9,15-16H,1-3H3,(H2,23,24,26)/b14-9+/t15-,16+/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)=53.4845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.26594  SlogP: 3.10484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228161  Sterimol/B1: 2.28814  Sterimol/B2: 6.50891  Sterimol/B3: 7.19652
  Sterimol/B4: 7.22507  Sterimol/L: 14.322 
 
 Surface and Volume Properties
  Accessible surface: 657.894  Positive charged surface: 404.361  Negative charged surface: 253.533  Volume: 356.125
  Hydrophobic surface: 496.478  Hydrophilic surface: 161.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.