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


ASINEX-ZINC00852549

 MMsINC code: MMs00193203
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S1(=O)(=O)N=C(N(CC(OC(=O)c2ccccc2OC)COc2c3c(ccc2)cccc3)C)c2c
1cccc2
InChI:   InChI=1/C29H26N2O6S/c1-31(28-24-14-6-8-17-27(24)38(33,34)30-28)18-21(37-29(32)23-13-5-7-15-25(23)35-2)19-36-26-16-9-11-20-10-3-4-12-22(20)26/h3-17,21H,18-19H2,1-2H3/t21-/m0/s1

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)=162.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -7.87029  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163836  Sterimol/B1: 3.09965  Sterimol/B2: 5.47932  Sterimol/B3: 7.05388
  Sterimol/B4: 7.99211  Sterimol/L: 18.7546 
 
 Surface and Volume Properties
  Accessible surface: 789.679  Positive charged surface: 444.116  Negative charged surface: 335.757  Volume: 481
  Hydrophobic surface: 676.056  Hydrophilic surface: 113.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.