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PUBCHEM-ZINC05684242

 MMsINC code: MMs03346760
Type: Neutral
Formula: C17H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)\C=C/C(O)=O)\C=C/c1ccccc1
InChI:   InChI=1/C17H15NO4S/c19-17(20)10-9-15-7-4-8-16(13-15)18-23(21,22)12-11-14-5-2-1-3-6-14/h1-13,18H,(H,19,20)/b10-9-,12-11-

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Potential Energy
Epot(MMFF94)=94.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.376 g/mol  logS: -3.73855  SlogP: 3.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613035  Sterimol/B1: 2.79514  Sterimol/B2: 4.07329  Sterimol/B3: 5.13386
  Sterimol/B4: 5.18566  Sterimol/L: 15.4991 
 
 Surface and Volume Properties
  Accessible surface: 536.391  Positive charged surface: 300.634  Negative charged surface: 235.757  Volume: 295.125
  Hydrophobic surface: 409.429  Hydrophilic surface: 126.962
 
 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: no related molecules available.