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ALFAAESAR-ZINC00332484

 MMsINC code: MMs00020786
Type: Neutral
Formula: C7H6N2S
SMILES:   s1c2cc(N)ccc2nc1
InChI:   InChI=1/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -1.79087  SlogP: 1.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63596e-07  Sterimol/B1: 2.18294  Sterimol/B2: 2.18706  Sterimol/B3: 2.89465
  Sterimol/B4: 5.12852  Sterimol/L: 10.6806 
 
 Surface and Volume Properties
  Accessible surface: 314.548  Positive charged surface: 184.6  Negative charged surface: 129.948  Volume: 135.875
  Hydrophobic surface: 196.486  Hydrophilic surface: 118.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.