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


IBS-ZINC05203778

 MMsINC code: MMs01929175
Type: Neutral
Formula: C12H8N2O6S2
SMILES:   S1\C(=C/C=C/c2oc([N+](=O)[O-])cc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H8N2O6S2/c15-10(16)6-13-11(17)8(22-12(13)21)3-1-2-7-4-5-9(20-7)14(18)19/h1-5H,6H2,(H,15,16)/b2-1+,8-3-

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)=61.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -5.59267  SlogP: 2.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212204  Sterimol/B1: 2.5568  Sterimol/B2: 2.93178  Sterimol/B3: 3.39322
  Sterimol/B4: 6.85648  Sterimol/L: 17.6331 
 
 Surface and Volume Properties
  Accessible surface: 541.369  Positive charged surface: 197.514  Negative charged surface: 343.855  Volume: 267
  Hydrophobic surface: 196.034  Hydrophilic surface: 345.335
 
 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


MMs01929176
IBS-ZINC05203778