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


ASINEX-ZINC01223736

 MMsINC code: MMs00232475
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(CCN1CCOCC1)c1nnc(n1Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C21H24N4O2S/c26-19-9-5-4-8-18(19)20-22-23-21(25(20)16-17-6-2-1-3-7-17)28-15-12-24-10-13-27-14-11-24/h1-9,26H,10-16H2

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)=151.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.78151  SlogP: 3.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568196  Sterimol/B1: 2.31505  Sterimol/B2: 2.91475  Sterimol/B3: 5.03107
  Sterimol/B4: 9.83702  Sterimol/L: 18.7225 
 
 Surface and Volume Properties
  Accessible surface: 656.815  Positive charged surface: 450.031  Negative charged surface: 206.784  Volume: 376.75
  Hydrophobic surface: 537.794  Hydrophilic surface: 119.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00232476
ASINEX-ZINC01223736