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


CHEMBRIDGE-ZINC01234190

 MMsINC code: MMs00693283
Type: Neutral
Formula: C8H4N2O4S2
SMILES:   S1\C(=C/c2oc([N+](=O)[O-])cc2)\C(=O)NC1=S
InChI:   InChI=1/C8H4N2O4S2/c11-7-5(16-8(15)9-7)3-4-1-2-6(14-4)10(12)13/h1-3H,(H,9,11,15)/b5-3-

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)=43.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: -5.197  SlogP: 1.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.60708e-07  Sterimol/B1: 2.3311  Sterimol/B2: 2.3349  Sterimol/B3: 2.56108
  Sterimol/B4: 6.8857  Sterimol/L: 12.8867 
 
 Surface and Volume Properties
  Accessible surface: 417.293  Positive charged surface: 135.561  Negative charged surface: 281.732  Volume: 194.5
  Hydrophobic surface: 124.514  Hydrophilic surface: 292.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.