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


ENAMINE-ZINC02643028

 MMsINC code: MMs01270113
Type: Neutral
Formula: C26H23N3O6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)\C=C\c2cn(nc2-c2oc3c(c2)cccc3)-c2c
cccc2)CC1
InChI:   InChI=1/C26H23N3O6S/c30-24(27-20-12-13-36(32,33)17-20)16-34-25(31)11-10-19-15-29(21-7-2-1-3-8-21)28-26(19)23-14-18-6-4-5-9-22(18)35-23/h1-11,14-15,20H,12-13,16-17H2,(H,27,30)/b11-10+/t20-/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)=97.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.551 g/mol  logS: -6.87  SlogP: 3.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172832  Sterimol/B1: 2.50424  Sterimol/B2: 3.29846  Sterimol/B3: 3.9689
  Sterimol/B4: 14.536  Sterimol/L: 20.6523 
 
 Surface and Volume Properties
  Accessible surface: 835.197  Positive charged surface: 431.116  Negative charged surface: 398.789  Volume: 449.875
  Hydrophobic surface: 634.927  Hydrophilic surface: 200.27
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.