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PUBCHEM-ZINC04871576

 MMsINC code: MMs03180207
Type: Neutral
Formula: C17H15NO5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)C)c1ccc(cc1)\C=C/C(O)=O
InChI:   InChI=1/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21)/b11-8-

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Potential Energy
Epot(MMFF94)=80.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -3.83421  SlogP: 2.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198411  Sterimol/B1: 2.50838  Sterimol/B2: 3.60581  Sterimol/B3: 6.1483
  Sterimol/B4: 7.63193  Sterimol/L: 14.7354 
 
 Surface and Volume Properties
  Accessible surface: 549.506  Positive charged surface: 290.816  Negative charged surface: 258.69  Volume: 300.375
  Hydrophobic surface: 366.085  Hydrophilic surface: 183.421
 
 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: no related molecules available.