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MAYBRIDGE-ZINC04389893

 MMsINC code: MMs02173794
Type: Neutral
Formula: C9H13N3O4S
SMILES:   S(Oc1ccc(cc1)/C(=N\O)/N)(=O)(=O)N(C)C
InChI:   InChI=1/C9H13N3O4S/c1-12(2)17(14,15)16-8-5-3-7(4-6-8)9(10)11-13/h3-6,13H,1-2H3,(H2,10,11)

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Potential Energy
Epot(MMFF94)=48.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -1.49856  SlogP: -0.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674915  Sterimol/B1: 2.81529  Sterimol/B2: 2.82707  Sterimol/B3: 4.02424
  Sterimol/B4: 5.21838  Sterimol/L: 14.2302 
 
 Surface and Volume Properties
  Accessible surface: 437.592  Positive charged surface: 282.014  Negative charged surface: 155.578  Volume: 216.875
  Hydrophobic surface: 237.474  Hydrophilic surface: 200.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.