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


MAYBRIDGE-ZINC01032784

 MMsINC code: MMs02149967
Type: Neutral
Formula: C22H22ClNO6S2
SMILES:   Clc1ccc(S(=O)(=O)c2csc(C(=O)NCC(O)COc3ccc(OC)cc3)c2C)cc1
InChI:   InChI=1/C22H22ClNO6S2/c1-14-20(32(27,28)19-9-3-15(23)4-10-19)13-31-21(14)22(26)24-11-16(25)12-30-18-7-5-17(29-2)6-8-18/h3-10,13,16,25H,11-12H2,1-2H3,(H,24,26)/t16-/m1/s1

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)=119.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.004 g/mol  logS: -5.88955  SlogP: 3.72102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035229  Sterimol/B1: 2.43698  Sterimol/B2: 5.43317  Sterimol/B3: 5.5385
  Sterimol/B4: 6.05437  Sterimol/L: 22.4508 
 
 Surface and Volume Properties
  Accessible surface: 752.794  Positive charged surface: 386.569  Negative charged surface: 366.225  Volume: 424.75
  Hydrophobic surface: 604.286  Hydrophilic surface: 148.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.