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


NCID-ZINC01593419

 MMsINC code: MMs02247783
Type: Neutral
Formula: C8H6N4O4S2
SMILES:   S(SC1=CNC(=O)NC1=O)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H6N4O4S2/c13-5-3(1-9-7(15)11-5)17-18-4-2-10-8(16)12-6(4)14/h1-2H,(H2,9,11,13,15)(H2,10,12,14,16)

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)=-3.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.292 g/mol  logS: -3.46234  SlogP: -0.2706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142596  Sterimol/B1: 2.805  Sterimol/B2: 3.89153  Sterimol/B3: 4.14328
  Sterimol/B4: 4.70093  Sterimol/L: 12.1103 
 
 Surface and Volume Properties
  Accessible surface: 423.596  Positive charged surface: 187.587  Negative charged surface: 236.009  Volume: 207.5
  Hydrophobic surface: 109.765  Hydrophilic surface: 313.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.