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


ENAMINE-ZINC03480970

 MMsINC code: MMs01465997
Type: Neutral
Formula: C26H28N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(C)C
)=O
InChI:   InChI=1/C26H28N2O6S/c1-19(2)27-25(29)18-34-26(30)21-10-7-11-24(16-21)35(31,32)28(17-20-8-5-4-6-9-20)22-12-14-23(33-3)15-13-22/h4-16,19H,17-18H2,1-3H3,(H,27,29)

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)=103.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.584 g/mol  logS: -6.1493  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548945  Sterimol/B1: 3.63604  Sterimol/B2: 4.86452  Sterimol/B3: 6.24538
  Sterimol/B4: 8.03121  Sterimol/L: 21.1444 
 
 Surface and Volume Properties
  Accessible surface: 811.732  Positive charged surface: 513.513  Negative charged surface: 298.22  Volume: 465.125
  Hydrophobic surface: 630.422  Hydrophilic surface: 181.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.