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


CHEMBRIDGE-ZINC02284946

 MMsINC code: MMs00706131
Type: Neutral
Formula: C17H19N7O2S2
SMILES:   s1c(nnc1NC(=O)c1nc(ccc1)C(=O)Nc1sc(nn1)CCC)CCC
InChI:   InChI=1/C17H19N7O2S2/c1-3-6-12-21-23-16(27-12)19-14(25)10-8-5-9-11(18-10)15(26)20-17-24-22-13(28-17)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,19,23,25)(H,20,24,26)

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)=73.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.518 g/mol  logS: -5.66754  SlogP: 3.19414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169807  Sterimol/B1: 2.35191  Sterimol/B2: 2.47855  Sterimol/B3: 3.57271
  Sterimol/B4: 11.6967  Sterimol/L: 20.6333 
 
 Surface and Volume Properties
  Accessible surface: 709.675  Positive charged surface: 405.62  Negative charged surface: 304.056  Volume: 365.875
  Hydrophobic surface: 466.347  Hydrophilic surface: 243.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.