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PUBCHEM-ZINC03870382

 MMsINC code: MMs03079536
Type: Neutral
Formula: C13H16N2O7S
SMILES:   S(=O)(=O)(NCC(C(CC)C=O)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=35.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.344 g/mol  logS: -2.39687  SlogP: 0.799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139161  Sterimol/B1: 2.21519  Sterimol/B2: 4.14115  Sterimol/B3: 4.66311
  Sterimol/B4: 7.27405  Sterimol/L: 14.4912 
 
 Surface and Volume Properties
  Accessible surface: 539.936  Positive charged surface: 258.652  Negative charged surface: 281.284  Volume: 281.5
  Hydrophobic surface: 250.977  Hydrophilic surface: 288.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079537
PUBCHEM-ZINC03870382