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PUBCHEM-ZINC02045295

 MMsINC code: MMs02864642
Type: Ionized
Formula: C11H11NO6S-2
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C11H13NO6S/c13-10(14)6-9(11(15)16)12-19(17,18)7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/p-2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.276 g/mol  logS: -1.5614  SlogP: -2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110085  Sterimol/B1: 3.12699  Sterimol/B2: 3.89967  Sterimol/B3: 4.27875
  Sterimol/B4: 4.9923  Sterimol/L: 13.4201 
 
 Surface and Volume Properties
  Accessible surface: 462.37  Positive charged surface: 196.431  Negative charged surface: 265.939  Volume: 232.625
  Hydrophobic surface: 235.016  Hydrophilic surface: 227.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs02864641
PUBCHEM-ZINC02045295