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PUBCHEM-ZINC00360272

 MMsINC code: MMs02662392
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C15H13NO6S/c1-22-15(19)11-3-2-4-13(9-11)23(20,21)16-12-7-5-10(6-8-12)14(17)18/h2-9,16H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=50.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.39785  SlogP: 1.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100909  Sterimol/B1: 2.7354  Sterimol/B2: 3.57731  Sterimol/B3: 5.0635
  Sterimol/B4: 6.79442  Sterimol/L: 16.2148 
 
 Surface and Volume Properties
  Accessible surface: 543.935  Positive charged surface: 315.382  Negative charged surface: 228.553  Volume: 282.875
  Hydrophobic surface: 325.182  Hydrophilic surface: 218.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02662393
PUBCHEM-ZINC00360272