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APOLLO-ZINC04218335

 MMsINC code: MMs00056917
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1cc(cc1)/C(=N\O)/N
InChI:   InChI=1/C5H6N2OS/c6-5(7-8)4-1-2-9-3-4/h1-3,8H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -1.10597  SlogP: 0.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21321e-07  Sterimol/B1: 2.18352  Sterimol/B2: 2.18648  Sterimol/B3: 2.49014
  Sterimol/B4: 4.76526  Sterimol/L: 9.8149 
 
 Surface and Volume Properties
  Accessible surface: 304.528  Positive charged surface: 138.789  Negative charged surface: 165.739  Volume: 124.375
  Hydrophobic surface: 173.262  Hydrophilic surface: 131.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.