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PUBCHEM-ZINC00314375

 MMsINC code: MMs02652718
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+/m1/s1

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Potential Energy
Epot(MMFF94)=60.6346 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: 0.105949  Sterimol/B1: 2.3708  Sterimol/B2: 3.66927  Sterimol/B3: 4.44759
  Sterimol/B4: 5.45553  Sterimol/L: 13.7791 
 
 Surface and Volume Properties
  Accessible surface: 461.454  Positive charged surface: 231.68  Negative charged surface: 229.775  Volume: 241.875
  Hydrophobic surface: 270.641  Hydrophilic surface: 190.813
 
 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


MMs02652719
PUBCHEM-ZINC00314375