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


ENAMINE-ZINC03228792

 MMsINC code: MMs01317859
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1ccc(NC(=O)CSc2nnc(n2CCOCC)-c2ccncc2)cc1
InChI:   InChI=1/C19H20ClN5O2S/c1-2-27-12-11-25-18(14-7-9-21-10-8-14)23-24-19(25)28-13-17(26)22-16-5-3-15(20)4-6-16/h3-10H,2,11-13H2,1H3,(H,22,26)

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)=89.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -6.12862  SlogP: 4.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142868  Sterimol/B1: 2.27974  Sterimol/B2: 2.94825  Sterimol/B3: 2.97535
  Sterimol/B4: 10.8147  Sterimol/L: 20.4699 
 
 Surface and Volume Properties
  Accessible surface: 703.708  Positive charged surface: 427.849  Negative charged surface: 275.859  Volume: 377.875
  Hydrophobic surface: 549.486  Hydrophilic surface: 154.222
 
 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: no related molecules available.