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


NCID-ZINC05492651

 MMsINC code: MMs02466107
Type: Ionized
Formula: C28H40N2O2S+2
SMILES:   s1c2c(cc(OCCC[NH+]3CCCCC3)cc2)c2cc(OCCC[NH+]3CCCCC3)ccc12
InChI:   InChI=1/C28H38N2O2S/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30/h9-12,21-22H,1-8,13-20H2/p+2

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)=64.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.706 g/mol  logS: -6.49159  SlogP: 3.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142343  Sterimol/B1: 3.26653  Sterimol/B2: 3.43069  Sterimol/B3: 4.21631
  Sterimol/B4: 9.66035  Sterimol/L: 24.9655 
 
 Surface and Volume Properties
  Accessible surface: 863.898  Positive charged surface: 655.998  Negative charged surface: 196.772  Volume: 484.375
  Hydrophobic surface: 809.377  Hydrophilic surface: 54.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02466106
NCID-ZINC05492651