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


CHEMDIV-ZINC02911521

 MMsINC code: MMs00889536
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1ccccc1NC(=O)c1sc2nc(nc(N3CCOCC3)c2c1C)C
InChI:   InChI=1/C19H19ClN4O2S/c1-11-15-17(24-7-9-26-10-8-24)21-12(2)22-19(15)27-16(11)18(25)23-14-6-4-3-5-13(14)20/h3-6H,7-10H2,1-2H3,(H,23,25)

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)=145.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -6.09278  SlogP: 4.05044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456931  Sterimol/B1: 3.41906  Sterimol/B2: 3.53278  Sterimol/B3: 3.64701
  Sterimol/B4: 7.49294  Sterimol/L: 16.3968 
 
 Surface and Volume Properties
  Accessible surface: 630.132  Positive charged surface: 372.502  Negative charged surface: 253.677  Volume: 355
  Hydrophobic surface: 547.326  Hydrophilic surface: 82.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.