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


ENAMINE-ZINC03345666

 MMsINC code: MMs01386145
Type: Neutral
Formula: C20H20FN3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(F)cc1
InChI:   InChI=1/C20H20FN3O3S2/c21-16-8-7-13(11-18(16)29(26,27)24-9-2-1-3-10-24)19(25)23-20-15(12-22)14-5-4-6-17(14)28-20/h7-8,11H,1-6,9-10H2,(H,23,25)

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)=77.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.528 g/mol  logS: -5.20709  SlogP: 3.67442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309167  Sterimol/B1: 3.08444  Sterimol/B2: 3.59897  Sterimol/B3: 4.23592
  Sterimol/B4: 6.71521  Sterimol/L: 19.9886 
 
 Surface and Volume Properties
  Accessible surface: 659.101  Positive charged surface: 400.102  Negative charged surface: 259  Volume: 372.625
  Hydrophobic surface: 507.24  Hydrophilic surface: 151.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.