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


OTAVA-ZINC01933711

 MMsINC code: MMs02569403
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCc2ccccc2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C24H24N2O2S/c1-16-12-13-19-20(14-16)29-24(26-22(27)18-10-6-3-7-11-18)21(19)23(28)25-15-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,25,28)(H,26,27)/t16-/m1/s1

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)=85.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.83794  SlogP: 5.32154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720824  Sterimol/B1: 3.12933  Sterimol/B2: 4.24792  Sterimol/B3: 4.76631
  Sterimol/B4: 10.1359  Sterimol/L: 17.3471 
 
 Surface and Volume Properties
  Accessible surface: 696.043  Positive charged surface: 410.842  Negative charged surface: 285.201  Volume: 394.125
  Hydrophobic surface: 600.27  Hydrophilic surface: 95.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.