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


ASINEX-ZINC00791223

 MMsINC code: MMs00164934
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c2N=CN(CC(=O)N3CCOCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H20N4O4S/c1-13-16-19(29-17(13)18(26)22-14-5-3-2-4-6-14)21-12-24(20(16)27)11-15(25)23-7-9-28-10-8-23/h2-6,12H,7-11H2,1H3,(H,22,26)

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)=96.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -4.58819  SlogP: 2.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309682  Sterimol/B1: 2.55271  Sterimol/B2: 2.94741  Sterimol/B3: 4.7623
  Sterimol/B4: 6.179  Sterimol/L: 20.6955 
 
 Surface and Volume Properties
  Accessible surface: 659.473  Positive charged surface: 422.531  Negative charged surface: 236.942  Volume: 366.625
  Hydrophobic surface: 525.824  Hydrophilic surface: 133.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.