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


ASINEX-ZINC04881336

 MMsINC code: MMs00392898
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c(nnc1N(C(=O)CCc1ccc(OC)cc1)CCOC)-c1ccncc1
InChI:   InChI=1/C20H22N4O3S/c1-26-14-13-24(18(25)8-5-15-3-6-17(27-2)7-4-15)20-23-22-19(28-20)16-9-11-21-12-10-16/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3

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)=95.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.75102  SlogP: 3.22087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509023  Sterimol/B1: 2.36345  Sterimol/B2: 2.39851  Sterimol/B3: 5.17576
  Sterimol/B4: 8.42145  Sterimol/L: 21.6653 
 
 Surface and Volume Properties
  Accessible surface: 679.548  Positive charged surface: 487.658  Negative charged surface: 191.89  Volume: 372.75
  Hydrophobic surface: 587.568  Hydrophilic surface: 91.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.