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


CHEMDIV-ZINC01518380

 MMsINC code: MMs00867328
Type: Neutral
Formula: C18H15ClN4O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)cc1
InChI:   InChI=1/C18H15ClN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)15-8-6-14(7-9-15)22-18(24)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,22,24)(H,20,21,23)

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)=41.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.861 g/mol  logS: -5.32676  SlogP: 3.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461752  Sterimol/B1: 2.09833  Sterimol/B2: 2.57648  Sterimol/B3: 4.50768
  Sterimol/B4: 9.13574  Sterimol/L: 19.5262 
 
 Surface and Volume Properties
  Accessible surface: 648.509  Positive charged surface: 350.509  Negative charged surface: 297.999  Volume: 348.375
  Hydrophobic surface: 467.596  Hydrophilic surface: 180.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.