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PUBCHEM-ZINC00582598

 MMsINC code: MMs02710088
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C16H17NO4S/c1-10-6-11(2)8-14(7-10)17-22(20,21)15-9-13(16(18)19)5-4-12(15)3/h4-9,17H,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=40.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.38488  SlogP: 1.77616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422937  Sterimol/B1: 2.78266  Sterimol/B2: 4.64059  Sterimol/B3: 4.85752
  Sterimol/B4: 7.6612  Sterimol/L: 11.6544 
 
 Surface and Volume Properties
  Accessible surface: 515.732  Positive charged surface: 264.647  Negative charged surface: 251.085  Volume: 292.25
  Hydrophobic surface: 355.705  Hydrophilic surface: 160.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02710087
PUBCHEM-ZINC00582598