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


CHEMBRIDGE-ZINC00475239

 MMsINC code: MMs00628843
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S=C(Nc1ccccc1N1CCOCC1)NC(=O)c1occc1
InChI:   InChI=1/C16H17N3O3S/c20-15(14-6-3-9-22-14)18-16(23)17-12-4-1-2-5-13(12)19-7-10-21-11-8-19/h1-6,9H,7-8,10-11H2,(H2,17,18,20,23)

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)=179.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.78882  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069498  Sterimol/B1: 2.56425  Sterimol/B2: 3.2505  Sterimol/B3: 4.08663
  Sterimol/B4: 8.49108  Sterimol/L: 15.2391 
 
 Surface and Volume Properties
  Accessible surface: 562.061  Positive charged surface: 354.884  Negative charged surface: 207.177  Volume: 300.125
  Hydrophobic surface: 424.825  Hydrophilic surface: 137.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.