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


PUBCHEM-ZINC03947403

 MMsINC code: MMs03084965
Type: Neutral
Formula: C26H19N3O5S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccc(cc2)C(=O)C(=O)c2ccccc2
)cc1
InChI:   InChI=1/C26H19N3O5S/c30-24(18-6-2-1-3-7-18)25(31)19-9-11-20(12-10-19)26(32)28-21-13-15-22(16-14-21)35(33,34)29-23-8-4-5-17-27-23/h1-17H,(H,27,29)(H,28,32)

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)=106.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.52 g/mol  logS: -6.47399  SlogP: 4.2003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388078  Sterimol/B1: 2.8844  Sterimol/B2: 3.66998  Sterimol/B3: 5.75567
  Sterimol/B4: 7.54885  Sterimol/L: 20.6618 
 
 Surface and Volume Properties
  Accessible surface: 753.025  Positive charged surface: 373.894  Negative charged surface: 379.131  Volume: 430.125
  Hydrophobic surface: 561.408  Hydrophilic surface: 191.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.