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


IBS-ZINC02370963

 MMsINC code: MMs01845845
Type: Neutral
Formula: C26H24N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C26H24N4O3S/c1-19-16-17-27-26(28-19)30-34(32,33)23-14-12-22(13-15-23)29-25(31)18-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,24H,18H2,1H3,(H,29,31)(H,27,28,30)

Download   format file 
Drug Similarity  |  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)=68.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.569 g/mol  logS: -6.42055  SlogP: 4.74652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969917  Sterimol/B1: 2.4819  Sterimol/B2: 4.47918  Sterimol/B3: 4.56689
  Sterimol/B4: 8.64163  Sterimol/L: 18.9907 
 
 Surface and Volume Properties
  Accessible surface: 769.765  Positive charged surface: 447.974  Negative charged surface: 321.791  Volume: 441.375
  Hydrophobic surface: 632.293  Hydrophilic surface: 137.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.