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


COMGENEX-ZINC04172741

 MMsINC code: MMs01130094
Type: Tautomer
Formula: C20H19FN2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1ncc(n1Cc1ccc(F)cc1)CO
InChI:   InChI=1/C20H19FN2O3S/c1-26-19(25)16-6-2-15(3-7-16)13-27-20-22-10-18(12-24)23(20)11-14-4-8-17(21)9-5-14/h2-10,24H,11-13H2,1H3

Download   format file 
Drug Similarity  |  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)=66.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -5.6427  SlogP: 4.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413886  Sterimol/B1: 3.25637  Sterimol/B2: 3.73215  Sterimol/B3: 5.23025
  Sterimol/B4: 6.06007  Sterimol/L: 18.7088 
 
 Surface and Volume Properties
  Accessible surface: 652.498  Positive charged surface: 423.854  Negative charged surface: 228.644  Volume: 356
  Hydrophobic surface: 505.315  Hydrophilic surface: 147.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01130093
COMGENEX-ZINC04172741