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


IBS-ZINC00539496

 MMsINC code: MMs01750438
Type: Neutral
Formula: C14H15FN2OS
SMILES:   s1c(cnc1NC(=O)C(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C14H15FN2OS/c1-9(2)13(18)17-14-16-8-12(19-14)7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)

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)=38.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -3.72007  SlogP: 3.46747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830242  Sterimol/B1: 2.49771  Sterimol/B2: 4.00044  Sterimol/B3: 4.06065
  Sterimol/B4: 5.59076  Sterimol/L: 15.4406 
 
 Surface and Volume Properties
  Accessible surface: 511.019  Positive charged surface: 304.999  Negative charged surface: 206.02  Volume: 258.125
  Hydrophobic surface: 414.693  Hydrophilic surface: 96.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.