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


CHEMBRIDGE-ZINC04838804

 MMsINC code: MMs00796966
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)C(N1CCOCC1)c1ccccc1
InChI:   InChI=1/C15H17N3O2S/c19-14(17-15-16-6-11-21-15)13(12-4-2-1-3-5-12)18-7-9-20-10-8-18/h1-6,11,13H,7-10H2,(H,16,17,19)/t13-/m1/s1

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)=98.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.01561  SlogP: 2.2506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136622  Sterimol/B1: 2.48855  Sterimol/B2: 3.37785  Sterimol/B3: 4.14049
  Sterimol/B4: 9.75765  Sterimol/L: 14.2618 
 
 Surface and Volume Properties
  Accessible surface: 524.916  Positive charged surface: 350.457  Negative charged surface: 174.46  Volume: 282.375
  Hydrophobic surface: 458.296  Hydrophilic surface: 66.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.