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


ASINEX-ZINC00778465

 MMsINC code: MMs00158095
Type: Neutral
Formula: C22H21N5O4S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1OC)c1nnc(n1Cc1occc1)-c1cccnc1
InChI:   InChI=1/C22H21N5O4S/c1-29-16-7-8-18(19(11-16)30-2)24-20(28)14-32-22-26-25-21(15-5-3-9-23-12-15)27(22)13-17-6-4-10-31-17/h3-12H,13-14H2,1-2H3,(H,24,28)

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)=149.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.507 g/mol  logS: -6.54471  SlogP: 3.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508104  Sterimol/B1: 2.49312  Sterimol/B2: 3.28773  Sterimol/B3: 5.94255
  Sterimol/B4: 7.24189  Sterimol/L: 21.8011 
 
 Surface and Volume Properties
  Accessible surface: 739.413  Positive charged surface: 483.089  Negative charged surface: 256.325  Volume: 407.75
  Hydrophobic surface: 587.001  Hydrophilic surface: 152.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.