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


CHEMDIV-ZINC06780891

 MMsINC code: MMs01021457
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)c1cc(n(c1C)-c1ccc(cc1C)C)C
InChI:   InChI=1/C19H19N3O2S/c1-11-5-6-16(12(2)9-11)22-13(3)10-15(14(22)4)17(23)18(24)21-19-20-7-8-25-19/h5-10H,1-4H3,(H,20,21,24)

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)=105.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.57985  SlogP: 3.98888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591812  Sterimol/B1: 3.58161  Sterimol/B2: 4.07474  Sterimol/B3: 4.84042
  Sterimol/B4: 5.19922  Sterimol/L: 19.4112 
 
 Surface and Volume Properties
  Accessible surface: 605.098  Positive charged surface: 356.977  Negative charged surface: 248.121  Volume: 336.375
  Hydrophobic surface: 506.037  Hydrophilic surface: 99.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.