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


IBS-ZINC02439131

 MMsINC code: MMs01864702
Type: Neutral
Formula: C13H17FN2O3S
SMILES:   S(CCC(NC(=O)Nc1ccc(F)cc1)C(OC)=O)C
InChI:   InChI=1/C13H17FN2O3S/c1-19-12(17)11(7-8-20-2)16-13(18)15-10-5-3-9(14)4-6-10/h3-6,11H,7-8H2,1-2H3,(H2,15,16,18)/t11-/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)=41.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -3.32499  SlogP: 2.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572254  Sterimol/B1: 1.9748  Sterimol/B2: 2.95718  Sterimol/B3: 3.16377
  Sterimol/B4: 10.4032  Sterimol/L: 14.98 
 
 Surface and Volume Properties
  Accessible surface: 563.415  Positive charged surface: 349.063  Negative charged surface: 214.353  Volume: 271.75
  Hydrophobic surface: 440.165  Hydrophilic surface: 123.25
 
 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.