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


COMGENEX-ZINC06690503

 MMsINC code: MMs01185919
Type: Neutral
Formula: C18H17FN4O2S
SMILES:   S=C(Nc1ccccc1F)NCc1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C18H17FN4O2S/c1-2-23-15-8-7-11(17(24)25)9-14(15)21-16(23)10-20-18(26)22-13-6-4-3-5-12(13)19/h3-9H,2,10H2,1H3,(H,24,25)(H2,20,22,26)

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)=81.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.14985  SlogP: 3.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043091  Sterimol/B1: 2.20268  Sterimol/B2: 2.50258  Sterimol/B3: 5.47418
  Sterimol/B4: 7.26247  Sterimol/L: 19.837 
 
 Surface and Volume Properties
  Accessible surface: 612.745  Positive charged surface: 338.329  Negative charged surface: 274.416  Volume: 332.375
  Hydrophobic surface: 383.646  Hydrophilic surface: 229.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01185920
COMGENEX-ZINC06690503