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


ENAMINE-ZINC03478247

 MMsINC code: MMs01464566
Type: Neutral
Formula: C26H22N2O6S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1
=O)=O
InChI:   InChI=1/C26H22N2O6S/c1-2-15-28(20-10-4-3-5-11-20)35(32,33)21-12-8-9-19(18-21)26(31)34-17-16-27-24(29)22-13-6-7-14-23(22)25(27)30/h2-14,18H,1,15-17H2

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)=86.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.536 g/mol  logS: -6.34445  SlogP: 3.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556332  Sterimol/B1: 2.097  Sterimol/B2: 3.89645  Sterimol/B3: 4.96001
  Sterimol/B4: 8.46516  Sterimol/L: 20.3882 
 
 Surface and Volume Properties
  Accessible surface: 735.758  Positive charged surface: 399.578  Negative charged surface: 336.18  Volume: 441.625
  Hydrophobic surface: 555.16  Hydrophilic surface: 180.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.