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PUBCHEM-ZINC02864928

 MMsINC code: MMs02946084
Type: Neutral
Formula: C21H18N2O8S2
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)

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Potential Energy
Epot(MMFF94)=66.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.513 g/mol  logS: -4.80783  SlogP: 2.99302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188633  Sterimol/B1: 2.33436  Sterimol/B2: 4.40392  Sterimol/B3: 5.37924
  Sterimol/B4: 7.98199  Sterimol/L: 17.7981 
 
 Surface and Volume Properties
  Accessible surface: 688.152  Positive charged surface: 345.561  Negative charged surface: 342.59  Volume: 398.25
  Hydrophobic surface: 347.316  Hydrophilic surface: 340.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02946085
PUBCHEM-ZINC02864928