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


CHEMDIV-ZINC04078339

 MMsINC code: MMs00925253
Type: Neutral
Formula: C11H11FN2OS
SMILES:   s1c2c(nc1N1CCOCC1)c(F)ccc2
InChI:   InChI=1/C11H11FN2OS/c12-8-2-1-3-9-10(8)13-11(16-9)14-4-6-15-7-5-14/h1-3H,4-7H2

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)=90.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.286 g/mol  logS: -3.1856  SlogP: 2.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345276  Sterimol/B1: 2.83528  Sterimol/B2: 2.99476  Sterimol/B3: 3.50408
  Sterimol/B4: 4.56356  Sterimol/L: 13.0164 
 
 Surface and Volume Properties
  Accessible surface: 424.346  Positive charged surface: 273.873  Negative charged surface: 150.473  Volume: 206.25
  Hydrophobic surface: 378.82  Hydrophilic surface: 45.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.