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


CHEMDIV-ZINC05012606

 MMsINC code: MMs00979113
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1ccccc1CC)C
InChI:   InChI=1/C17H18N4O3S2/c1-3-12-7-4-5-8-13(12)18-16(22)11-21(2)26(23,24)15-10-6-9-14-17(15)20-25-19-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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)=94.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.48031  SlogP: 2.51287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157319  Sterimol/B1: 3.15231  Sterimol/B2: 3.2885  Sterimol/B3: 5.06801
  Sterimol/B4: 7.22972  Sterimol/L: 13.5592 
 
 Surface and Volume Properties
  Accessible surface: 553.895  Positive charged surface: 348.999  Negative charged surface: 204.896  Volume: 336.625
  Hydrophobic surface: 403.632  Hydrophilic surface: 150.263
 
 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.