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


MAYBRIDGE-ZINC00082686

 MMsINC code: MMs02129146
Type: Neutral
Formula: C13H12ClNO4S2
SMILES:   Clc1cc(S(=O)(=O)Nc2csc(C)c2C(OC)=O)ccc1
InChI:   InChI=1/C13H12ClNO4S2/c1-8-12(13(16)19-2)11(7-20-8)15-21(17,18)10-5-3-4-9(14)6-10/h3-7,15H,1-2H3

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)=38.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.827 g/mol  logS: -4.12988  SlogP: 3.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310732  Sterimol/B1: 3.49873  Sterimol/B2: 3.88062  Sterimol/B3: 6.30706
  Sterimol/B4: 6.55775  Sterimol/L: 11.3424 
 
 Surface and Volume Properties
  Accessible surface: 521.285  Positive charged surface: 234.732  Negative charged surface: 286.553  Volume: 279.125
  Hydrophobic surface: 417.461  Hydrophilic surface: 103.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.