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PUBCHEM-ZINC01582743

 MMsINC code: MMs02815263
Type: Neutral
Formula: C6H4N2OS
SMILES:   S1C=Cn2c1ncc2C=O
InChI:   InChI=1/C6H4N2OS/c9-4-5-3-7-6-8(5)1-2-10-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.177 g/mol  logS: -1.25773  SlogP: 1.2295  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.33842e-07  Sterimol/B1: 2.18376  Sterimol/B2: 2.18623  Sterimol/B3: 2.95721
  Sterimol/B4: 4.61832  Sterimol/L: 9.84161 
 
 Surface and Volume Properties
  Accessible surface: 301.748  Positive charged surface: 144.651  Negative charged surface: 157.097  Volume: 129
  Hydrophobic surface: 196.958  Hydrophilic surface: 104.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.