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


CHEMBRIDGE-ZINC01870903

 MMsINC code: MMs00699360
Type: Neutral
Formula: C12H8N2O5S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H8N2O5S2/c15-10(16)6-13-11(17)9(21-12(13)20)5-7-1-3-8(4-2-7)14(18)19/h1-5H,6H2,(H,15,16)/b9-5+

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)=67.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.337 g/mol  logS: -5.02402  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919008  Sterimol/B1: 2.24731  Sterimol/B2: 4.5244  Sterimol/B3: 4.57213
  Sterimol/B4: 4.86892  Sterimol/L: 14.79 
 
 Surface and Volume Properties
  Accessible surface: 498.253  Positive charged surface: 188.445  Negative charged surface: 309.808  Volume: 252.5
  Hydrophobic surface: 189.181  Hydrophilic surface: 309.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00699361
CHEMBRIDGE-ZINC01870903