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PUBCHEM-ZINC05709543

 MMsINC code: MMs03355092
Type: Neutral
Formula: C10H10N2O7S
SMILES:   S(=O)(CC(OCC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O7S/c1-2-19-10(13)6-20(18)9-4-3-7(11(14)15)5-8(9)12(16)17/h3-5H,2,6H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.263 g/mol  logS: -3.99089  SlogP: 1.1737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592963  Sterimol/B1: 2.12693  Sterimol/B2: 3.83174  Sterimol/B3: 4.87293
  Sterimol/B4: 5.1226  Sterimol/L: 16.2319 
 
 Surface and Volume Properties
  Accessible surface: 487.398  Positive charged surface: 230.155  Negative charged surface: 257.243  Volume: 234.125
  Hydrophobic surface: 245.96  Hydrophilic surface: 241.438
 
 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.