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


ENAMINE-ZINC03453804

 MMsINC code: MMs01452527
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)N2CCc3c2cccc3)=O)c(cc1)C
InChI:   InChI=1/C23H26N2O5S/c1-17-9-10-19(31(28,29)24-12-5-2-6-13-24)15-20(17)23(27)30-16-22(26)25-14-11-18-7-3-4-8-21(18)25/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3

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)=102.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -4.98255  SlogP: 2.91569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330279  Sterimol/B1: 2.21332  Sterimol/B2: 3.15979  Sterimol/B3: 4.61085
  Sterimol/B4: 9.83057  Sterimol/L: 19.243 
 
 Surface and Volume Properties
  Accessible surface: 713.802  Positive charged surface: 455.773  Negative charged surface: 258.03  Volume: 405.375
  Hydrophobic surface: 599.298  Hydrophilic surface: 114.504
 
 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.