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


CHEMDIV-ZINC06766796

 MMsINC code: MMs01016786
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C24H24N2O3S/c1-17(2)18-8-11-21(12-9-18)25-24(27)20-10-13-23-19(16-20)14-15-26(23)30(28,29)22-6-4-3-5-7-22/h3-13,16-17H,14-15H2,1-2H3,(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)=106.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.78052  SlogP: 4.81367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492662  Sterimol/B1: 3.08788  Sterimol/B2: 4.66464  Sterimol/B3: 4.73262
  Sterimol/B4: 6.34881  Sterimol/L: 20.4642 
 
 Surface and Volume Properties
  Accessible surface: 704.399  Positive charged surface: 402.304  Negative charged surface: 302.095  Volume: 397.875
  Hydrophobic surface: 572.759  Hydrophilic surface: 131.64
 
 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.