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PUBCHEM-ZINC05742515

 MMsINC code: MMs03368513
Type: Neutral
Formula: C9H8N2O7S
SMILES:   S(=O)(CC(OC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O7S/c1-18-9(12)5-19(17)8-3-2-6(10(13)14)4-7(8)11(15)16/h2-4H,5H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.236 g/mol  logS: -3.66368  SlogP: 0.7836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500812  Sterimol/B1: 2.3778  Sterimol/B2: 3.76956  Sterimol/B3: 4.14278
  Sterimol/B4: 5.19072  Sterimol/L: 14.9254 
 
 Surface and Volume Properties
  Accessible surface: 453.272  Positive charged surface: 213.508  Negative charged surface: 239.764  Volume: 214.625
  Hydrophobic surface: 227.9  Hydrophilic surface: 225.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.