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ASINEX-ZINC01004310

 MMsINC code: MMs00227630
Type: Neutral
Formula: C6H4N4OS2
SMILES:   s1ccnc1NC(=O)c1nsnc1
InChI:   InChI=1/C6H4N4OS2/c11-5(4-3-8-13-10-4)9-6-7-1-2-12-6/h1-3H,(H,7,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.257 g/mol  logS: -1.67343  SlogP: 1.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09149e-07  Sterimol/B1: 2.18318  Sterimol/B2: 2.18731  Sterimol/B3: 2.6048
  Sterimol/B4: 4.64028  Sterimol/L: 12.9539 
 
 Surface and Volume Properties
  Accessible surface: 369.426  Positive charged surface: 226.992  Negative charged surface: 142.433  Volume: 161.625
  Hydrophobic surface: 191.083  Hydrophilic surface: 178.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.