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


ENAMINE-ZINC03319305

 MMsINC code: MMs01369176
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H24N2O5S/c1-16(17-8-3-2-4-9-17)22-20(24)15-28-21(25)18-10-7-11-19(14-18)29(26,27)23-12-5-6-13-23/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3,(H,22,24)/t16-/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)=63.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.50023  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439163  Sterimol/B1: 2.92488  Sterimol/B2: 4.04999  Sterimol/B3: 4.21585
  Sterimol/B4: 6.94251  Sterimol/L: 20.5438 
 
 Surface and Volume Properties
  Accessible surface: 711.64  Positive charged surface: 430.74  Negative charged surface: 280.9  Volume: 385.5
  Hydrophobic surface: 553.38  Hydrophilic surface: 158.26
 
 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.