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


ENAMINE-ZINC02629448

 MMsINC code: MMs01261213
Type: Neutral
Formula: C24H18F3N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cc(ccc2)C(F)(F)F)cc
c1
InChI:   InChI=1/C24H18F3N3O3S2/c25-24(26,27)19-9-5-10-20(15-19)30(16-17-6-2-1-3-7-17)35(32,33)21-11-4-8-18(14-21)22(31)29-23-28-12-13-34-23/h1-15H,16H2,(H,28,29,31)

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)=105.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.552 g/mol  logS: -7.38811  SlogP: 6.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104955  Sterimol/B1: 2.50912  Sterimol/B2: 4.70437  Sterimol/B3: 4.83115
  Sterimol/B4: 10.3098  Sterimol/L: 18.0147 
 
 Surface and Volume Properties
  Accessible surface: 732.428  Positive charged surface: 339.146  Negative charged surface: 393.282  Volume: 426.875
  Hydrophobic surface: 515.824  Hydrophilic surface: 216.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.