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


ASINEX-ZINC00918434

 MMsINC code: MMs00219893
Type: Neutral
Formula: C28H28N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1)c1ccc(cc1)C(OC
C)=O
InChI:   InChI=1/C28H28N2O6S/c1-3-36-28(32)21-9-12-25(13-10-21)37(33,34)30(16-15-20-7-5-4-6-8-20)19-23-17-22-18-24(35-2)11-14-26(22)29-27(23)31/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,29,31)

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)=94.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.606 g/mol  logS: -6.52137  SlogP: 4.14097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488729  Sterimol/B1: 3.80932  Sterimol/B2: 4.18985  Sterimol/B3: 5.32898
  Sterimol/B4: 9.55331  Sterimol/L: 22.3971 
 
 Surface and Volume Properties
  Accessible surface: 813.128  Positive charged surface: 500.766  Negative charged surface: 312.362  Volume: 481.25
  Hydrophobic surface: 658.091  Hydrophilic surface: 155.037
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.