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


ACROSORGANICS-ZINC03875804

 MMsINC code: MMs00016258
Type: Neutral
Formula: C14H8O8S2
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)C(=O)c1c(cccc1S(O)(=O)=O)C2=O
InChI:   InChI=1/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)

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)=66.2975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.342 g/mol  logS: -3.98514  SlogP: -0.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348006  Sterimol/B1: 2.45365  Sterimol/B2: 2.48738  Sterimol/B3: 3.33954
  Sterimol/B4: 7.73813  Sterimol/L: 13.9526 
 
 Surface and Volume Properties
  Accessible surface: 485.038  Positive charged surface: 206.643  Negative charged surface: 278.395  Volume: 263.5
  Hydrophobic surface: 237.368  Hydrophilic surface: 247.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs00016259
ACROSORGANICS-ZINC03875804