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


ENAMINE-ZINC03229687

 MMsINC code: MMs01318350
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(C)C)=O
InChI:   InChI=1/C25H26N2O5S/c1-18(2)22-14-7-8-15-23(22)26-24(28)17-32-25(29)19-10-9-13-21(16-19)33(30,31)27(3)20-11-5-4-6-12-20/h4-16,18H,17H2,1-3H3,(H,26,28)

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)=120.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -6.69137  SlogP: 4.4306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335599  Sterimol/B1: 2.59831  Sterimol/B2: 2.87127  Sterimol/B3: 5.24762
  Sterimol/B4: 7.22981  Sterimol/L: 21.9831 
 
 Surface and Volume Properties
  Accessible surface: 772.795  Positive charged surface: 453.986  Negative charged surface: 318.809  Volume: 436.75
  Hydrophobic surface: 607.803  Hydrophilic surface: 164.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.