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


CHEMBRIDGE-ZINC01074852

 MMsINC code: MMs00658897
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O2S/c1-22-18(12-14-8-10-16(24-2)11-9-14)20-21-19(22)25-13-17(23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

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)=81.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.28491  SlogP: 3.74867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810035  Sterimol/B1: 2.53449  Sterimol/B2: 3.08027  Sterimol/B3: 5.19768
  Sterimol/B4: 7.06111  Sterimol/L: 19.0792 
 
 Surface and Volume Properties
  Accessible surface: 623.356  Positive charged surface: 387.217  Negative charged surface: 236.139  Volume: 337.375
  Hydrophobic surface: 508.964  Hydrophilic surface: 114.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.