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APOLLO-ZINC00160245

 MMsINC code: MMs00045745
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S=C=Nc1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C8H6N2O2S/c9-7-2-1-5(10-4-13)3-6(7)8(11)12/h1-3H,9H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=51.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -2.25875  SlogP: 1.7013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000459988  Sterimol/B1: 2.3303  Sterimol/B2: 2.3357  Sterimol/B3: 3.39871
  Sterimol/B4: 4.75267  Sterimol/L: 12.4387 
 
 Surface and Volume Properties
  Accessible surface: 363.965  Positive charged surface: 178.684  Negative charged surface: 185.281  Volume: 165.125
  Hydrophobic surface: 113.269  Hydrophilic surface: 250.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00045746
APOLLO-ZINC00160245