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PUBCHEM-ZINC00314379

 MMsINC code: MMs02652724
Type: Neutral
Formula: C12H13NO6S
SMILES:   S(=O)(=O)(C1CCCC1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13NO6S/c14-12(15)10-2-1-3-11(10)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7,10-11H,1-3H2,(H,14,15)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=60.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.82227  SlogP: 1.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105864  Sterimol/B1: 2.75392  Sterimol/B2: 3.77852  Sterimol/B3: 4.0642
  Sterimol/B4: 5.34645  Sterimol/L: 13.7782 
 
 Surface and Volume Properties
  Accessible surface: 460.144  Positive charged surface: 232.977  Negative charged surface: 227.166  Volume: 241.875
  Hydrophobic surface: 265.926  Hydrophilic surface: 194.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02652725
PUBCHEM-ZINC00314379