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PUBCHEM-ZINC05592625

 MMsINC code: MMs03316772
Type: Ionized
Formula: C14H14NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1COc1cc(cc(c1)C)C)C
InChI:   InChI=1/C14H15NO3S/c1-8-4-9(2)6-11(5-8)18-7-12-15-10(3)13(19-12)14(16)17/h4-6H,7H2,1-3H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=45.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.54861  SlogP: 2.27726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627782  Sterimol/B1: 2.30048  Sterimol/B2: 4.06531  Sterimol/B3: 4.42493
  Sterimol/B4: 7.32618  Sterimol/L: 15.2173 
 
 Surface and Volume Properties
  Accessible surface: 517.826  Positive charged surface: 283.664  Negative charged surface: 234.162  Volume: 256.875
  Hydrophobic surface: 412.589  Hydrophilic surface: 105.237
 
 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:


MMs03316771
PUBCHEM-ZINC05592625