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


CHEMDIV-ZINC00945496

 MMsINC code: MMs00859754
Type: Neutral
Formula: C21H22N4O7S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C21H22N4O7S/c1-29-16-9-13(10-17(30-2)20(16)32-4)21(26)24-14-5-7-15(8-6-14)33(27,28)25-18-11-19(31-3)23-12-22-18/h5-12H,1-4H3,(H,24,26)(H,22,23,25)

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)=89.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.494 g/mol  logS: -4.74361  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361106  Sterimol/B1: 2.58952  Sterimol/B2: 3.41142  Sterimol/B3: 5.18185
  Sterimol/B4: 8.93342  Sterimol/L: 20.5201 
 
 Surface and Volume Properties
  Accessible surface: 749.239  Positive charged surface: 547.481  Negative charged surface: 201.758  Volume: 409.25
  Hydrophobic surface: 549.516  Hydrophilic surface: 199.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.