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APOLLO-ZINC00158627

 MMsINC code: MMs00045001
Type: Tautomer
Formula: C8H8N2S
SMILES:   s1c2c(nc1CN)cccc2
InChI:   InChI=1/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -1.56673  SlogP: 2.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040357  Sterimol/B1: 2.59635  Sterimol/B2: 2.82698  Sterimol/B3: 3.02345
  Sterimol/B4: 4.81084  Sterimol/L: 11.6394 
 
 Surface and Volume Properties
  Accessible surface: 352.977  Positive charged surface: 207.417  Negative charged surface: 145.56  Volume: 153.25
  Hydrophobic surface: 257.352  Hydrophilic surface: 95.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00045000
APOLLO-ZINC00158627