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PUBCHEM-ZINC03855818

 MMsINC code: MMs03077941
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(C(=O)[O-])c(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-10-4-7-15(12(3)8-10)17-22(20,21)13-6-5-11(2)14(9-13)16(18)19/h4-9,17H,1-3H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.029 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: 0.297183  Sterimol/B1: 2.81254  Sterimol/B2: 4.18285  Sterimol/B3: 5.12743
  Sterimol/B4: 7.85137  Sterimol/L: 12.6389 
 
 Surface and Volume Properties
  Accessible surface: 508.807  Positive charged surface: 265.167  Negative charged surface: 243.641  Volume: 290.375
  Hydrophobic surface: 361.365  Hydrophilic surface: 147.442
 
 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:


MMs03077940
PUBCHEM-ZINC03855818