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


CHEMDIV-ZINC06802843

 MMsINC code: MMs01029941
Type: Neutral
Formula: C13H17N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCC
InChI:   InChI=1/C13H17N3O2S/c1-4-14-10(17)6-16-11(18)7-19-13-12(16)8(2)5-9(3)15-13/h5H,4,6-7H2,1-3H3,(H,14,17)

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)=82.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -2.67798  SlogP: 1.27324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193721  Sterimol/B1: 2.69079  Sterimol/B2: 3.67142  Sterimol/B3: 4.94884
  Sterimol/B4: 7.17777  Sterimol/L: 13.9915 
 
 Surface and Volume Properties
  Accessible surface: 501.97  Positive charged surface: 327.819  Negative charged surface: 174.151  Volume: 261.75
  Hydrophobic surface: 354.765  Hydrophilic surface: 147.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.