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


KEYORGANICS-ZINC01383860

 MMsINC code: MMs02094933
Type: Neutral
Formula: C20H17ClN4O3S2
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(cc(c3c2-n2cccc2)C)C)cc1
InChI:   InChI=1/C20H17ClN4O3S2/c1-12-11-13(2)22-20-16(12)17(25-9-3-4-10-25)18(29-20)19(26)23-24-30(27,28)15-7-5-14(21)6-8-15/h3-11,24H,1-2H3,(H,23,26)

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)=134.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.966 g/mol  logS: -6.40029  SlogP: 3.98054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441069  Sterimol/B1: 3.63693  Sterimol/B2: 3.63939  Sterimol/B3: 5.75349
  Sterimol/B4: 7.20855  Sterimol/L: 16.4435 
 
 Surface and Volume Properties
  Accessible surface: 680.571  Positive charged surface: 311.732  Negative charged surface: 364.634  Volume: 388.75
  Hydrophobic surface: 529.774  Hydrophilic surface: 150.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.