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


ENAMINE-ZINC03580150

 MMsINC code: MMs01517155
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NC(CC)C)=O)c(OC)cc1
InChI:   InChI=1/C22H26N2O6S/c1-4-15(2)23-21(25)14-30-22(26)18-13-17(9-10-20(18)29-3)31(27,28)24-12-11-16-7-5-6-8-19(16)24/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,25)/t15-/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)=96.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -4.76704  SlogP: 2.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695781  Sterimol/B1: 3.28097  Sterimol/B2: 4.74522  Sterimol/B3: 7.21733
  Sterimol/B4: 7.29761  Sterimol/L: 17.1542 
 
 Surface and Volume Properties
  Accessible surface: 720.621  Positive charged surface: 478.819  Negative charged surface: 241.803  Volume: 410
  Hydrophobic surface: 555.243  Hydrophilic surface: 165.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.