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


MAYBRIDGE-ZINC01032160

 MMsINC code: MMs02149749
Type: Neutral
Formula: C18H19F3N4O4S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1nc(C(F)(F)F)c(cn1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C18H19F3N4O4S/c1-29-16(26)14-12-22-17(23-15(14)18(19,20)21)24-8-5-9-25(11-10-24)30(27,28)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3

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)=118.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.434 g/mol  logS: -4.4666  SlogP: 2.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150873  Sterimol/B1: 3.50242  Sterimol/B2: 4.3607  Sterimol/B3: 5.14717
  Sterimol/B4: 6.37848  Sterimol/L: 16.3007 
 
 Surface and Volume Properties
  Accessible surface: 609.051  Positive charged surface: 394.151  Negative charged surface: 214.9  Volume: 359.75
  Hydrophobic surface: 425.154  Hydrophilic surface: 183.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.