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


ASINEX-ZINC00933628

 MMsINC code: MMs00225955
Type: Neutral
Formula: C27H34N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1)Cc1cc(OC
)ccc1
InChI:   InChI=1/C27H34N2O5S3/c1-3-29(23-10-5-4-6-11-23)37(32,33)27-16-14-26(15-17-27)36(30,31)28(21-25-13-8-18-35-25)20-22-9-7-12-24(19-22)34-2/h7-9,12-19,23H,3-6,10-11,20-21H2,1-2H3

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)=81.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.776 g/mol  logS: -6.4032  SlogP: 6.0239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825403  Sterimol/B1: 2.11663  Sterimol/B2: 4.98981  Sterimol/B3: 7.55167
  Sterimol/B4: 8.38399  Sterimol/L: 20.5085 
 
 Surface and Volume Properties
  Accessible surface: 801.762  Positive charged surface: 493.805  Negative charged surface: 307.957  Volume: 510.875
  Hydrophobic surface: 663.563  Hydrophilic surface: 138.199
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.