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


COMGENEX-ZINC04560160

 MMsINC code: MMs01146048
Type: Neutral
Formula: C17H17FN2OS
SMILES:   s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)NCCC
InChI:   InChI=1/C17H17FN2OS/c1-2-8-19-16(21)15-10-13-7-9-22-17(13)20(15)11-12-3-5-14(18)6-4-12/h3-7,9-10H,2,8,11H2,1H3,(H,19,21)

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)=50.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.4 g/mol  logS: -4.87795  SlogP: 4.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783094  Sterimol/B1: 3.11512  Sterimol/B2: 4.08126  Sterimol/B3: 5.219
  Sterimol/B4: 6.78655  Sterimol/L: 14.7659 
 
 Surface and Volume Properties
  Accessible surface: 554.511  Positive charged surface: 303.472  Negative charged surface: 244.231  Volume: 298
  Hydrophobic surface: 487.564  Hydrophilic surface: 66.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.