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PUBCHEM-ZINC02864928

 MMsINC code: MMs02946085
Type: Ionized
Formula: C21H16N2O8S2-2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(S(=O)(=O)Nc2cc(ccc2)C(=O
)[O-])ccc1C
InChI:   InChI=1/C21H18N2O8S2/c1-13-8-9-18(32(28,29)22-16-6-2-4-14(10-16)20(24)25)12-19(13)33(30,31)23-17-7-3-5-15(11-17)21(26)27/h2-12,22-23H,1H3,(H,24,25)(H,26,27)/p-2

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Potential Energy
Epot(MMFF94)=40.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.497 g/mol  logS: -5.32873  SlogP: 0.32362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191004  Sterimol/B1: 2.02725  Sterimol/B2: 4.50247  Sterimol/B3: 5.17533
  Sterimol/B4: 8.10785  Sterimol/L: 16.1999 
 
 Surface and Volume Properties
  Accessible surface: 669.711  Positive charged surface: 276.869  Negative charged surface: 392.842  Volume: 397.375
  Hydrophobic surface: 331.256  Hydrophilic surface: 338.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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: 0
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MMs02946084
PUBCHEM-ZINC02864928