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PUBCHEM-ZINC06919590

 MMsINC code: MMs03902660
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1CC)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C17H19NO4S/c1-4-13-7-5-6-8-15(13)18-23(21,22)16-10-14(17(19)20)9-11(2)12(16)3/h5-10,18H,4H2,1-3H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.58665  SlogP: 2.03011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418694  Sterimol/B1: 2.44596  Sterimol/B2: 2.57823  Sterimol/B3: 7.17329
  Sterimol/B4: 8.30091  Sterimol/L: 11.9338 
 
 Surface and Volume Properties
  Accessible surface: 505.556  Positive charged surface: 254.658  Negative charged surface: 250.898  Volume: 306.875
  Hydrophobic surface: 335.176  Hydrophilic surface: 170.38
 
 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:


MMs03902659
PUBCHEM-ZINC06919590