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PUBCHEM-ZINC05742429

 MMsINC code: MMs03368491
Type: Neutral
Formula: C10H11NO7S2
SMILES:   S(=O)(=O)(CC(OC)=O)c1ccc(S(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11NO7S2/c1-18-10(12)6-20(16,17)9-4-3-7(19(2)15)5-8(9)11(13)14/h3-5H,6H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.33 g/mol  logS: -3.01414  SlogP: 0.2789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046392  Sterimol/B1: 3.08121  Sterimol/B2: 3.99909  Sterimol/B3: 4.282
  Sterimol/B4: 4.94932  Sterimol/L: 16.3781 
 
 Surface and Volume Properties
  Accessible surface: 493.843  Positive charged surface: 265.32  Negative charged surface: 228.523  Volume: 241.75
  Hydrophobic surface: 294.909  Hydrophilic surface: 198.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.