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PUBCHEM-ZINC00440825

 MMsINC code: MMs02683720
Type: Neutral
Formula: C13H11NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)\C=C\C(O)=O
InChI:   InChI=1/C13H11NO4S2/c15-12(16)7-6-10-3-1-4-11(9-10)14-20(17,18)13-5-2-8-19-13/h1-9,14H,(H,15,16)/b7-6+

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Potential Energy
Epot(MMFF94)=44.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -3.48695  SlogP: 2.6467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152853  Sterimol/B1: 2.20799  Sterimol/B2: 2.47105  Sterimol/B3: 5.2123
  Sterimol/B4: 7.35884  Sterimol/L: 14.1658 
 
 Surface and Volume Properties
  Accessible surface: 501.766  Positive charged surface: 217.361  Negative charged surface: 284.405  Volume: 256.625
  Hydrophobic surface: 315.405  Hydrophilic surface: 186.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02683721
PUBCHEM-ZINC00440825