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


PUBCHEM-ZINC03947382

 MMsINC code: MMs03084958
Type: Neutral
Formula: C24H20N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H20N4O4S/c29-23(17-32-21-11-7-19(8-12-21)18-5-2-1-3-6-18)27-20-9-13-22(14-10-20)33(30,31)28-24-25-15-4-16-26-24/h1-16H,17H2,(H,27,29)(H,25,26,28)

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)=80.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -7.02451  SlogP: 3.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127834  Sterimol/B1: 3.30331  Sterimol/B2: 3.87658  Sterimol/B3: 4.30923
  Sterimol/B4: 6.10916  Sterimol/L: 24.1572 
 
 Surface and Volume Properties
  Accessible surface: 748.405  Positive charged surface: 410.514  Negative charged surface: 326.82  Volume: 411.75
  Hydrophobic surface: 578.992  Hydrophilic surface: 169.413
 
 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.