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


CHEMDIV-ZINC01062561

 MMsINC code: MMs00862014
Type: Neutral
Formula: C25H22N2O4S2
SMILES:   S(=O)(=O)(c1nc(oc1SCC(=O)Nc1cc(cc(c1)C)C)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N2O4S2/c1-17-13-18(2)15-20(14-17)26-22(28)16-32-25-24(33(29,30)21-11-7-4-8-12-21)27-23(31-25)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3,(H,26,28)

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)=125.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.593 g/mol  logS: -9.43781  SlogP: 5.52204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715099  Sterimol/B1: 2.43213  Sterimol/B2: 5.80606  Sterimol/B3: 6.44841
  Sterimol/B4: 8.43328  Sterimol/L: 19.0431 
 
 Surface and Volume Properties
  Accessible surface: 788.513  Positive charged surface: 431.121  Negative charged surface: 357.392  Volume: 434.375
  Hydrophobic surface: 655.855  Hydrophilic surface: 132.658
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.