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


PUBCHEM-ZINC05670775

 MMsINC code: MMs03341981
Type: Neutral
Formula: C11H8ClN3O4S
SMILES:   Clc1cc(C(=O)Nc2sc([N+](=O)[O-])cn2)c(OC)cc1
InChI:   InChI=1/C11H8ClN3O4S/c1-19-8-3-2-6(12)4-7(8)10(16)14-11-13-5-9(20-11)15(17)18/h2-5H,1H3,(H,13,14,16)

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)=67.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.721 g/mol  logS: -4.7124  SlogP: 2.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414096  Sterimol/B1: 2.37237  Sterimol/B2: 2.37674  Sterimol/B3: 2.5213
  Sterimol/B4: 8.68263  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 502.227  Positive charged surface: 236.666  Negative charged surface: 265.561  Volume: 243.375
  Hydrophobic surface: 358.151  Hydrophilic surface: 144.076
 
 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.