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


IBS-ZINC01303131

 MMsINC code: MMs01766706
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2c(nc1N(NC(=O)Cc1ccccc1)C(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H19N3O2S/c27-21(15-17-9-3-1-4-10-17)25-26(22(28)16-18-11-5-2-6-12-18)23-24-19-13-7-8-14-20(19)29-23/h1-14H,15-16H2,(H,25,27)

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)=113.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -6.71106  SlogP: 4.14584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963856  Sterimol/B1: 2.76709  Sterimol/B2: 2.80558  Sterimol/B3: 4.96491
  Sterimol/B4: 12.5334  Sterimol/L: 16.4082 
 
 Surface and Volume Properties
  Accessible surface: 685.063  Positive charged surface: 377.04  Negative charged surface: 308.023  Volume: 380.875
  Hydrophobic surface: 616.965  Hydrophilic surface: 68.098
 
 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.