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


ENAMINE-ZINC05262503

 MMsINC code: MMs01603853
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-8-19(16-9-6-5-7-10-16)22-20(24)15-28-21(25)17-11-13-18(14-12-17)29(26,27)23(2)3/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,24)/t19-/m1/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)=72.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.66484  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642497  Sterimol/B1: 2.1457  Sterimol/B2: 3.32181  Sterimol/B3: 5.18814
  Sterimol/B4: 8.16753  Sterimol/L: 20.6677 
 
 Surface and Volume Properties
  Accessible surface: 727.473  Positive charged surface: 467.752  Negative charged surface: 259.721  Volume: 391.625
  Hydrophobic surface: 579.746  Hydrophilic surface: 147.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.