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


ASINEX-ZINC00710185

 MMsINC code: MMs00151525
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-5-8-19(11-15(14)2)30-13-22(27)25-18-6-9-20(10-7-18)31(28,29)26-21-12-16(3)23-17(4)24-21/h5-12H,13H2,1-4H3,(H,25,27)(H,23,24,26)

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)=73.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -5.56117  SlogP: 3.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376081  Sterimol/B1: 3.11531  Sterimol/B2: 4.27126  Sterimol/B3: 4.48663
  Sterimol/B4: 7.22097  Sterimol/L: 21.842 
 
 Surface and Volume Properties
  Accessible surface: 738.039  Positive charged surface: 431.055  Negative charged surface: 306.984  Volume: 402.5
  Hydrophobic surface: 575.031  Hydrophilic surface: 163.008
 
 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.