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


CHEMDIV-ZINC02959646

 MMsINC code: MMs00898559
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)NCC1OCCC1)C=1n2c(nc3c2cccc3)-c2c(N=1)cccc2
InChI:   InChI=1/C21H20N4O2S/c26-19(22-12-14-6-5-11-27-14)13-28-21-24-16-8-2-1-7-15(16)20-23-17-9-3-4-10-18(17)25(20)21/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)/t14-/m0/s1

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)=84.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.96012  SlogP: 3.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128572  Sterimol/B1: 2.89332  Sterimol/B2: 3.00367  Sterimol/B3: 3.41642
  Sterimol/B4: 10.7635  Sterimol/L: 18.9025 
 
 Surface and Volume Properties
  Accessible surface: 668.598  Positive charged surface: 430.792  Negative charged surface: 237.806  Volume: 363.625
  Hydrophobic surface: 558.15  Hydrophilic surface: 110.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.