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


ENAMINE-ZINC02631839

 MMsINC code: MMs01262846
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1c(nnc1SCc1nc(O)c2c(n1)cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C19H17N5OS2/c1-2-12-7-9-13(10-8-12)20-18-23-24-19(27-18)26-11-16-21-15-6-4-3-5-14(15)17(25)22-16/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,25)

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)=67.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -7.85426  SlogP: 5.05157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309128  Sterimol/B1: 2.82144  Sterimol/B2: 3.48404  Sterimol/B3: 4.3621
  Sterimol/B4: 6.04861  Sterimol/L: 22.2737 
 
 Surface and Volume Properties
  Accessible surface: 672.724  Positive charged surface: 366.192  Negative charged surface: 301.221  Volume: 355
  Hydrophobic surface: 450.632  Hydrophilic surface: 222.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.