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


CHEMBRIDGE-ZINC04865889

 MMsINC code: MMs00805097
Type: Neutral
Formula: C14H14N2O2S
SMILES:   s1cc(nc1N1CCc2c1cccc2)C(OCC)=O
InChI:   InChI=1/C14H14N2O2S/c1-2-18-13(17)11-9-19-14(15-11)16-8-7-10-5-3-4-6-12(10)16/h3-6,9H,2,7-8H2,1H3

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)=55.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.65325  SlogP: 3.01397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170555  Sterimol/B1: 2.37945  Sterimol/B2: 2.38457  Sterimol/B3: 3.51476
  Sterimol/B4: 7.62392  Sterimol/L: 13.3824 
 
 Surface and Volume Properties
  Accessible surface: 497.916  Positive charged surface: 305.172  Negative charged surface: 192.744  Volume: 259.625
  Hydrophobic surface: 417.132  Hydrophilic surface: 80.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.