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


PUBCHEM-ZINC04059114

 MMsINC code: MMs03088815
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)-c1ncccc1
InChI:   InChI=1/C19H20N4O3S2/c1-3-23(4-2)28(25,26)15-10-8-14(9-11-15)18(24)22-19-21-17(13-27-19)16-7-5-6-12-20-16/h5-13H,3-4H2,1-2H3,(H,21,22,24)

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)=65.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.50006  SlogP: 3.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268291  Sterimol/B1: 2.41409  Sterimol/B2: 2.55018  Sterimol/B3: 5.31618
  Sterimol/B4: 7.03634  Sterimol/L: 21.0271 
 
 Surface and Volume Properties
  Accessible surface: 659.962  Positive charged surface: 377.085  Negative charged surface: 282.876  Volume: 373.125
  Hydrophobic surface: 492.11  Hydrophilic surface: 167.852
 
 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.