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


ENAMINE-ZINC03262032

 MMsINC code: MMs01337306
Type: Neutral
Formula: C22H20Cl2N2O6S2
SMILES:   Clc1c2c(sc1C(OCC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)=O)c(Cl)c(OC
)cc2
InChI:   InChI=1/C22H20Cl2N2O6S2/c1-31-16-9-8-15-18(23)21(33-20(15)19(16)24)22(28)32-12-17(27)25-13-4-6-14(7-5-13)34(29,30)26-10-2-3-11-26/h4-9H,2-3,10-12H2,1H3,(H,25,27)

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)=101.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.448 g/mol  logS: -7.40129  SlogP: 4.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220322  Sterimol/B1: 3.10262  Sterimol/B2: 4.18023  Sterimol/B3: 4.39957
  Sterimol/B4: 7.43363  Sterimol/L: 24.4992 
 
 Surface and Volume Properties
  Accessible surface: 803.002  Positive charged surface: 436.586  Negative charged surface: 360.726  Volume: 441.125
  Hydrophobic surface: 656.906  Hydrophilic surface: 146.096
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.