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


PUBCHEM-ZINC02864750

 MMsINC code: MMs02946059
Type: Neutral
Formula: C26H27N3O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C26H27N3O3S/c1-19-11-13-22(14-12-19)33(31,32)29-25(17-20-7-3-2-4-8-20)26(30)27-16-15-21-18-28-24-10-6-5-9-23(21)24/h2-14,18,25,28-29H,15-17H2,1H3,(H,27,30)/t25-/m1/s1

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)=71.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.586 g/mol  logS: -5.81799  SlogP: 3.72476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707912  Sterimol/B1: 2.46346  Sterimol/B2: 3.21707  Sterimol/B3: 6.77458
  Sterimol/B4: 7.53383  Sterimol/L: 19.8211 
 
 Surface and Volume Properties
  Accessible surface: 728.833  Positive charged surface: 429.329  Negative charged surface: 295.167  Volume: 441.375
  Hydrophobic surface: 581.879  Hydrophilic surface: 146.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.