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MAYBRIDGE-ZINC04323485

 MMsINC code: MMs02165994
Type: Neutral
Formula: C7H7N3O4S
SMILES:   s1cc(cc1[N+](=O)[O-])/C(=N\OC(=O)C)/N
InChI:   InChI=1/C7H7N3O4S/c1-4(11)14-9-7(8)5-2-6(10(12)13)15-3-5/h2-3H,1H3,(H2,8,9)

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Potential Energy
Epot(MMFF94)=83.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -2.92293  SlogP: 0.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143134  Sterimol/B1: 2.33472  Sterimol/B2: 2.41209  Sterimol/B3: 5.3462
  Sterimol/B4: 5.71051  Sterimol/L: 11.3396 
 
 Surface and Volume Properties
  Accessible surface: 391.467  Positive charged surface: 159.474  Negative charged surface: 231.993  Volume: 177.5
  Hydrophobic surface: 185.374  Hydrophilic surface: 206.093
 
 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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Ions/Tautomers related molecules: no related molecules available.