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


ASINEX-ZINC00888641

 MMsINC code: MMs00208953
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)COc2cc(ccc2)C)cc1
InChI:   InChI=1/C21H22N4O6S/c1-14-5-4-6-16(11-14)31-13-19(26)22-15-7-9-17(10-8-15)32(27,28)25-18-12-20(29-2)24-21(23-18)30-3/h4-12H,13H2,1-3H3,(H,22,26)(H,23,24,25)

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)=53.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -5.79533  SlogP: 2.62052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379045  Sterimol/B1: 3.84086  Sterimol/B2: 4.53953  Sterimol/B3: 5.59908
  Sterimol/B4: 5.62091  Sterimol/L: 22.1921 
 
 Surface and Volume Properties
  Accessible surface: 741.604  Positive charged surface: 479.626  Negative charged surface: 261.978  Volume: 402.875
  Hydrophobic surface: 558.573  Hydrophilic surface: 183.031
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.