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PUBCHEM-ZINC06186226

 MMsINC code: MMs03587328
Type: Neutral
Formula: C9H11N3O3S
SMILES:   s1ccc(/C(=N\OC(=O)C)/N)c1NC(=O)C
InChI:   InChI=1/C9H11N3O3S/c1-5(13)11-9-7(3-4-16-9)8(10)12-15-6(2)14/h3-4H,1-2H3,(H2,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=63.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -2.34215  SlogP: 0.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016527  Sterimol/B1: 2.299  Sterimol/B2: 2.3754  Sterimol/B3: 2.51215
  Sterimol/B4: 8.56882  Sterimol/L: 12.6073 
 
 Surface and Volume Properties
  Accessible surface: 434.601  Positive charged surface: 244.916  Negative charged surface: 189.685  Volume: 208.625
  Hydrophobic surface: 292.815  Hydrophilic surface: 141.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.