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PUBCHEM-ZINC04978428

 MMsINC code: MMs03187342
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H17NO4S/c1-8-5-9(2)12(10(3)6-8)18(16,17)13(4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=52.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.34959  SlogP: -0.01774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236862  Sterimol/B1: 3.4733  Sterimol/B2: 4.64509  Sterimol/B3: 4.89278
  Sterimol/B4: 5.05507  Sterimol/L: 11.4559 
 
 Surface and Volume Properties
  Accessible surface: 441.629  Positive charged surface: 259.632  Negative charged surface: 181.997  Volume: 245.375
  Hydrophobic surface: 326.977  Hydrophilic surface: 114.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03187341
PUBCHEM-ZINC04978428