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


CHEMDIV-ZINC03633895

 MMsINC code: MMs00912325
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c(nnc1NC(=O)Cc1ccc(cc1)C)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O2S/c1-13-3-5-14(6-4-13)11-17(23)20-19-22-21-18(25-19)12-15-7-9-16(24-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,20,22,23)

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)=84.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.5136  SlogP: 3.62706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510956  Sterimol/B1: 2.95316  Sterimol/B2: 3.12611  Sterimol/B3: 4.73727
  Sterimol/B4: 6.95075  Sterimol/L: 19.2869 
 
 Surface and Volume Properties
  Accessible surface: 641.642  Positive charged surface: 399.691  Negative charged surface: 241.952  Volume: 336.25
  Hydrophobic surface: 548.023  Hydrophilic surface: 93.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.