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


PUBCHEM-ZINC05984569

 MMsINC code: MMs03476983
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)c2c3CCCc3nc3c2cccc3)CC)CC1
InChI:   InChI=1/C21H24N2O5S/c1-2-23(14-10-11-29(26,27)13-14)19(24)12-28-21(25)20-15-6-3-4-8-17(15)22-18-9-5-7-16(18)20/h3-4,6,8,14H,2,5,7,9-13H2,1H3/t14-/m0/s1

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)=93.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -3.78431  SlogP: 1.91584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146834  Sterimol/B1: 2.53586  Sterimol/B2: 4.18685  Sterimol/B3: 7.61451
  Sterimol/B4: 7.98347  Sterimol/L: 16.3472 
 
 Surface and Volume Properties
  Accessible surface: 672.141  Positive charged surface: 394.802  Negative charged surface: 271.769  Volume: 377.25
  Hydrophobic surface: 508.268  Hydrophilic surface: 163.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.