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PUBCHEM-ZINC05598876

 MMsINC code: MMs03318878
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-5-7-10(8-6-9)15-22(20,21)12-4-2-1-3-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=51.9347 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: 0.237905  Sterimol/B1: 2.81828  Sterimol/B2: 2.93567  Sterimol/B3: 5.75851
  Sterimol/B4: 6.35745  Sterimol/L: 12.9649 
 
 Surface and Volume Properties
  Accessible surface: 497.117  Positive charged surface: 256.251  Negative charged surface: 240.867  Volume: 260.25
  Hydrophobic surface: 263.791  Hydrophilic surface: 233.326
 
 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


MMs03318879
PUBCHEM-ZINC05598876