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


ASINEX-ZINC00929961

 MMsINC code: MMs00224319
Type: Neutral
Formula: C19H20N6O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1C)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N6O2S/c1-25-17(9-8-16-21-14-6-2-3-7-15(14)22-16)23-24-19(25)28-12-18(26)20-11-13-5-4-10-27-13/h2-7,10H,8-9,11-12H2,1H3,(H,20,26)(H,21,22)

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)=43.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.475 g/mol  logS: -5.14031  SlogP: 3.10364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198127  Sterimol/B1: 2.14112  Sterimol/B2: 2.52734  Sterimol/B3: 4.46688
  Sterimol/B4: 6.45765  Sterimol/L: 23.9373 
 
 Surface and Volume Properties
  Accessible surface: 709.075  Positive charged surface: 434.477  Negative charged surface: 274.597  Volume: 366.25
  Hydrophobic surface: 523.641  Hydrophilic surface: 185.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.