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


COMGENEX-ZINC05099910

 MMsINC code: MMs01175405
Type: Neutral
Formula: C14H13FN2O2S
SMILES:   S1CCN(C(=O)Nc2ccccc2F)C1c1occc1
InChI:   InChI=1/C14H13FN2O2S/c15-10-4-1-2-5-11(10)16-14(18)17-7-9-20-13(17)12-6-3-8-19-12/h1-6,8,13H,7,9H2,(H,16,18)/t13-/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)=39.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.1581  SlogP: 3.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137717  Sterimol/B1: 2.32396  Sterimol/B2: 4.35988  Sterimol/B3: 5.15259
  Sterimol/B4: 6.31174  Sterimol/L: 13.1944 
 
 Surface and Volume Properties
  Accessible surface: 504.985  Positive charged surface: 275.093  Negative charged surface: 229.892  Volume: 256.375
  Hydrophobic surface: 434.394  Hydrophilic surface: 70.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.