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


CHEMBRIDGE-ZINC05008785

 MMsINC code: MMs00825556
Type: Neutral
Formula: C11H8N2O4S2
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(C)C1=S
InChI:   InChI=1/C11H8N2O4S2/c1-12-10(15)8(19-11(12)18)5-6-3-2-4-7(9(6)14)13(16)17/h2-5,14H,1H3/b8-5+

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)=77.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -4.66623  SlogP: 2.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626309  Sterimol/B1: 2.40847  Sterimol/B2: 3.03446  Sterimol/B3: 3.87038
  Sterimol/B4: 5.66701  Sterimol/L: 15.0647 
 
 Surface and Volume Properties
  Accessible surface: 462.628  Positive charged surface: 204.779  Negative charged surface: 257.849  Volume: 236
  Hydrophobic surface: 209.594  Hydrophilic surface: 253.034
 
 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.