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


COMGENEX-ZINC06682366

 MMsINC code: MMs01180526
Type: Neutral
Formula: C20H28N2O4S2
SMILES:   s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)CCCOC
InChI:   InChI=1/C20H28N2O4S2/c1-17-10-11-19(27-17)15-21(14-18-8-5-4-6-9-18)20(23)16-22(28(3,24)25)12-7-13-26-2/h4-6,8-11H,7,12-16H2,1-3H3

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)=62.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.586 g/mol  logS: -3.54143  SlogP: 3.41622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18677  Sterimol/B1: 2.07041  Sterimol/B2: 3.55715  Sterimol/B3: 5.88047
  Sterimol/B4: 12.5394  Sterimol/L: 16.2462 
 
 Surface and Volume Properties
  Accessible surface: 703.608  Positive charged surface: 448.549  Negative charged surface: 255.059  Volume: 403.25
  Hydrophobic surface: 621.296  Hydrophilic surface: 82.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.