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


NCID-ZINC01659921

 MMsINC code: MMs02297407
Type: Neutral
Formula: C13H17FN2O3S2
SMILES:   S(CC(NC(=O)Nc1ccc(F)cc1)C(OC)=O)CSC
InChI:   InChI=1/C13H17FN2O3S2/c1-19-12(17)11(7-21-8-20-2)16-13(18)15-10-5-3-9(14)4-6-10/h3-6,11H,7-8H2,1-2H3,(H2,15,16,18)/t11-/m1/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)=45.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.8206  SlogP: 2.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905177  Sterimol/B1: 2.22004  Sterimol/B2: 3.21155  Sterimol/B3: 4.36842
  Sterimol/B4: 10.5395  Sterimol/L: 15.6631 
 
 Surface and Volume Properties
  Accessible surface: 581.663  Positive charged surface: 352.191  Negative charged surface: 229.472  Volume: 291
  Hydrophobic surface: 429.146  Hydrophilic surface: 152.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.