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ACROSORGANICS-ZINC00295137

 MMsINC code: MMs00006644
Type: Neutral
Formula: C7H6N2S
SMILES:   s1c2c(nc1N)cccc2
InChI:   InChI=1/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -2.39261  SlogP: 1.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92039e-07  Sterimol/B1: 2.18387  Sterimol/B2: 2.18613  Sterimol/B3: 3.0837
  Sterimol/B4: 4.77565  Sterimol/L: 10.5592 
 
 Surface and Volume Properties
  Accessible surface: 320.237  Positive charged surface: 171.513  Negative charged surface: 148.724  Volume: 136.375
  Hydrophobic surface: 214.715  Hydrophilic surface: 105.522
 
 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.