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


ASINEX-ZINC04860718

 MMsINC code: MMs00387446
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(CC(=O)NCC=C)c1nnc(n1C(C)c1ccccc1)-c1ccoc1C
InChI:   InChI=1/C20H22N4O2S/c1-4-11-21-18(25)13-27-20-23-22-19(17-10-12-26-15(17)3)24(20)14(2)16-8-6-5-7-9-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,21,25)/t14-/m1/s1

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)=98.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -6.86214  SlogP: 3.94562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671859  Sterimol/B1: 2.3871  Sterimol/B2: 2.78567  Sterimol/B3: 4.54765
  Sterimol/B4: 9.16732  Sterimol/L: 18.7824 
 
 Surface and Volume Properties
  Accessible surface: 646.008  Positive charged surface: 386.92  Negative charged surface: 259.088  Volume: 366.5
  Hydrophobic surface: 475.669  Hydrophilic surface: 170.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.