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


PUBCHEM-ZINC06368662

 MMsINC code: MMs03689557
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(N(C)C)ccc2)cc1
InChI:   InChI=1/C18H18N4O3S2/c1-22(2)15-5-3-4-13(12-15)17(23)20-14-6-8-16(9-7-14)27(24,25)21-18-19-10-11-26-18/h3-12H,1-2H3,(H,19,21)(H,20,23)

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)=84.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.41549  SlogP: 3.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248003  Sterimol/B1: 3.26868  Sterimol/B2: 3.99666  Sterimol/B3: 4.82963
  Sterimol/B4: 5.44194  Sterimol/L: 19.2635 
 
 Surface and Volume Properties
  Accessible surface: 633.231  Positive charged surface: 387.778  Negative charged surface: 245.453  Volume: 348.75
  Hydrophobic surface: 483.504  Hydrophilic surface: 149.727
 
 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.