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


CHEMDIV-ZINC06780888

 MMsINC code: MMs01021455
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c(cnc1NC(=O)C(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)C
InChI:   InChI=1/C19H19N3O2S/c1-11-5-7-15(8-6-11)22-12(2)9-16(14(22)4)17(23)18(24)21-19-20-10-13(3)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)=98.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.73277  SlogP: 3.98888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216681  Sterimol/B1: 3.28569  Sterimol/B2: 3.32201  Sterimol/B3: 4.34731
  Sterimol/B4: 5.04058  Sterimol/L: 20.5042 
 
 Surface and Volume Properties
  Accessible surface: 625.049  Positive charged surface: 369.192  Negative charged surface: 255.857  Volume: 335.375
  Hydrophobic surface: 526.85  Hydrophilic surface: 98.199
 
 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.