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


PUBCHEM-ZINC00698393

 MMsINC code: MMs02730386
Type: Neutral
Formula: C26H29FN4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(CC)c1Cc1cc(F)ccc1)C)\C=C\c1ccccc
1
InChI:   InChI=1/C26H29FN4O2S/c1-3-25-24(19-22-10-7-11-23(27)18-22)26(29-20(2)28-25)30-13-15-31(16-14-30)34(32,33)17-12-21-8-5-4-6-9-21/h4-12,17-18H,3,13-16,19H2,1-2H3/b17-12+

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)=134.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.608 g/mol  logS: -5.20512  SlogP: 4.19996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942576  Sterimol/B1: 2.09371  Sterimol/B2: 6.17096  Sterimol/B3: 6.21578
  Sterimol/B4: 6.39018  Sterimol/L: 19.0455 
 
 Surface and Volume Properties
  Accessible surface: 765.142  Positive charged surface: 450.796  Negative charged surface: 314.346  Volume: 451.5
  Hydrophobic surface: 656.972  Hydrophilic surface: 108.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.