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


CHEMBRIDGE-ZINC00111745

 MMsINC code: MMs00588797
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C13H15N3O2S/c1-3-12-14-13(16-15-12)19-8-11(17)9-4-6-10(18-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,16)

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)=58.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.95021  SlogP: 2.35067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208025  Sterimol/B1: 2.05655  Sterimol/B2: 2.5298  Sterimol/B3: 3.42927
  Sterimol/B4: 7.28007  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 530.34  Positive charged surface: 351.386  Negative charged surface: 178.954  Volume: 258
  Hydrophobic surface: 345.976  Hydrophilic surface: 184.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.