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


PUBCHEM-ZINC02581507

 MMsINC code: MMs02904035
Type: Neutral
Formula: C25H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C25H21N3O4S/c1-17-6-13-21(14-7-17)33(31,32)28-20-11-8-19(9-12-20)25(30)27-26-16-23-22-5-3-2-4-18(22)10-15-24(23)29/h2-16,28-29H,1H3,(H,27,30)/b26-16+

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)=122.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.526 g/mol  logS: -7.18984  SlogP: 4.41852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052028  Sterimol/B1: 2.09212  Sterimol/B2: 2.44096  Sterimol/B3: 5.40823
  Sterimol/B4: 8.19112  Sterimol/L: 20.8609 
 
 Surface and Volume Properties
  Accessible surface: 743.315  Positive charged surface: 404.169  Negative charged surface: 329.04  Volume: 419.375
  Hydrophobic surface: 555.79  Hydrophilic surface: 187.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.