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


IFLAB-ZINC04249035

 MMsINC code: MMs02029665
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   S1CCn2cc(nc12)-c1cc(NC(=O)c2ccc(S(=O)(=O)N)cc2)ccc1
InChI:   InChI=1/C18H16N4O3S2/c19-27(24,25)15-6-4-12(5-7-15)17(23)20-14-3-1-2-13(10-14)16-11-22-8-9-26-18(22)21-16/h1-7,10-11H,8-9H2,(H,20,23)(H2,19,24,25)

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)=66.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -6.24687  SlogP: 2.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170576  Sterimol/B1: 2.48479  Sterimol/B2: 2.52245  Sterimol/B3: 3.7627
  Sterimol/B4: 9.05495  Sterimol/L: 19.4843 
 
 Surface and Volume Properties
  Accessible surface: 637.354  Positive charged surface: 344.387  Negative charged surface: 292.966  Volume: 339.5
  Hydrophobic surface: 374.562  Hydrophilic surface: 262.792
 
 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


MMs02029666
IFLAB-ZINC04249035