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


ENAMINE-ZINC03190693

 MMsINC code: MMs01301043
Type: Neutral
Formula: C11H9FN2OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C11H9FN2OS/c1-7-6-13-11(16-7)14-10(15)8-4-2-3-5-9(8)12/h2-6H,1H3,(H,13,14,15)

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)=42.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.27 g/mol  logS: -3.43461  SlogP: 2.84292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00437906  Sterimol/B1: 2.19095  Sterimol/B2: 2.51205  Sterimol/B3: 3.48922
  Sterimol/B4: 4.42394  Sterimol/L: 14.8855 
 
 Surface and Volume Properties
  Accessible surface: 432.984  Positive charged surface: 234.855  Negative charged surface: 198.129  Volume: 206.5
  Hydrophobic surface: 373.41  Hydrophilic surface: 59.574
 
 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.