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


NCID-ZINC01595928

 MMsINC code: MMs02250099
Type: Ionized
Formula: C20H25O9S2-
SMILES:   S(=O)(=O)(Cc1ccccc1)C(S(=O)(=O)Cc1ccccc1)C([O-])C(O)C(O)C(O)
CO
InChI:   InChI=1/C20H25O9S2/c21-11-16(22)17(23)18(24)19(25)20(30(26,27)12-14-7-3-1-4-8-14)31(28,29)13-15-9-5-2-6-10-15/h1-10,16-24H,11-13H2/q-1/t16-,17-,18+,19-/m0/s1

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)=75.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.543 g/mol  logS: -2.28823  SlogP: -0.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107452  Sterimol/B1: 2.43093  Sterimol/B2: 3.56233  Sterimol/B3: 4.0861
  Sterimol/B4: 12.298  Sterimol/L: 17.7716 
 
 Surface and Volume Properties
  Accessible surface: 707.1  Positive charged surface: 403.396  Negative charged surface: 303.704  Volume: 403.375
  Hydrophobic surface: 493.656  Hydrophilic surface: 213.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02250098
NCID-ZINC01595928