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


ENAMINE-ZINC03310506

 MMsINC code: MMs01363579
Type: Neutral
Formula: C25H20ClNO8S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(OCC1=CC(Oc2c1cc(O)c(O)c2
)=O)=O
InChI:   InChI=1/C25H20ClNO8S/c1-27(13-15-5-3-2-4-6-15)36(32,33)17-7-8-20(26)19(10-17)25(31)34-14-16-9-24(30)35-23-12-22(29)21(28)11-18(16)23/h2-12,28-29H,13-14H2,1H3

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)=110.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.953 g/mol  logS: -6.64851  SlogP: 3.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264677  Sterimol/B1: 2.65024  Sterimol/B2: 3.80681  Sterimol/B3: 4.44558
  Sterimol/B4: 8.65819  Sterimol/L: 21.5049 
 
 Surface and Volume Properties
  Accessible surface: 769.613  Positive charged surface: 400.715  Negative charged surface: 368.898  Volume: 445.5
  Hydrophobic surface: 523.838  Hydrophilic surface: 245.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.