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PUBCHEM-ZINC02933689

 MMsINC code: MMs02962163
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccccc1
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-6-10(14(18)19)8-11(7-9)15-22(20,21)12-4-2-1-3-5-12/h1-8,15H,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=34.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.309 g/mol  logS: -2.98552  SlogP: 1.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197046  Sterimol/B1: 3.11373  Sterimol/B2: 4.56451  Sterimol/B3: 5.13669
  Sterimol/B4: 5.99016  Sterimol/L: 13.3458 
 
 Surface and Volume Properties
  Accessible surface: 507.347  Positive charged surface: 258.016  Negative charged surface: 249.332  Volume: 260.625
  Hydrophobic surface: 233.607  Hydrophilic surface: 273.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02962164
PUBCHEM-ZINC02933689