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PUBCHEM-ZINC03061423

 MMsINC code: MMs02988207
Type: Neutral
Formula: C13H16N2O8S
SMILES:   S(=O)(=O)(NC(CCC(OC)=O)C(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O8S/c1-22-12(16)8-7-11(13(17)23-2)14-24(20,21)10-5-3-9(4-6-10)15(18)19/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.343 g/mol  logS: -2.91312  SlogP: 0.3679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679861  Sterimol/B1: 3.51408  Sterimol/B2: 3.53752  Sterimol/B3: 4.79623
  Sterimol/B4: 6.1676  Sterimol/L: 17.7562 
 
 Surface and Volume Properties
  Accessible surface: 568.37  Positive charged surface: 332.951  Negative charged surface: 235.419  Volume: 293.625
  Hydrophobic surface: 348.941  Hydrophilic surface: 219.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.