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


ASINEX-ZINC00827264

 MMsINC code: MMs00183629
Type: Neutral
Formula: C26H25BrN2O6S
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCCCC1)C(Oc1cc(NC(=O)c2cc(OC)ccc2)ccc1
)=O
InChI:   InChI=1/C26H25BrN2O6S/c1-34-21-9-5-7-18(15-21)25(30)28-20-8-6-10-22(17-20)35-26(31)19-11-12-23(27)24(16-19)36(32,33)29-13-3-2-4-14-29/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,30)

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)=140.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.464 g/mol  logS: -7.27741  SlogP: 5.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613265  Sterimol/B1: 2.25699  Sterimol/B2: 4.21123  Sterimol/B3: 5.27072
  Sterimol/B4: 11.6957  Sterimol/L: 20.7007 
 
 Surface and Volume Properties
  Accessible surface: 822.052  Positive charged surface: 469.384  Negative charged surface: 352.669  Volume: 471.125
  Hydrophobic surface: 691.968  Hydrophilic surface: 130.084
 
 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: 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.