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


CHEMBLOCK-ZINC01075838

 MMsINC code: MMs00514261
Type: Neutral
Formula: C12H9NO4S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2OC)\C(=O)NC1=S
InChI:   InChI=1/C12H9NO4S2/c1-15-7-4-9-8(16-5-17-9)2-6(7)3-10-11(14)13-12(18)19-10/h2-4H,5H2,1H3,(H,13,14,18)/b10-3-

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)=76.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -4.34942  SlogP: 1.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265963  Sterimol/B1: 2.5616  Sterimol/B2: 2.99574  Sterimol/B3: 3.06408
  Sterimol/B4: 8.52803  Sterimol/L: 13.099 
 
 Surface and Volume Properties
  Accessible surface: 480.465  Positive charged surface: 270.304  Negative charged surface: 210.161  Volume: 239.625
  Hydrophobic surface: 230.804  Hydrophilic surface: 249.661
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.