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


COMGENEX-ZINC06834971

 MMsINC code: MMs01213902
Type: Neutral
Formula: C14H15F2N3OS2
SMILES:   s1c(nnc1SCc1cc(F)ccc1F)NC(=O)CC(C)C
InChI:   InChI=1/C14H15F2N3OS2/c1-8(2)5-12(20)17-13-18-19-14(22-13)21-7-9-6-10(15)3-4-11(9)16/h3-4,6,8H,5,7H2,1-2H3,(H,17,18,20)

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)=40.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -6.74575  SlogP: 4.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304823  Sterimol/B1: 2.75713  Sterimol/B2: 3.89659  Sterimol/B3: 3.93505
  Sterimol/B4: 4.43331  Sterimol/L: 19.6602 
 
 Surface and Volume Properties
  Accessible surface: 578.283  Positive charged surface: 297.708  Negative charged surface: 280.574  Volume: 292.25
  Hydrophobic surface: 411.126  Hydrophilic surface: 167.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.