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PUBCHEM-ZINC00386186

 MMsINC code: MMs02670100
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C17H19NO4S/c1-10-5-6-15(8-11(10)2)18-23(21,22)16-9-14(17(19)20)7-12(3)13(16)4/h5-9,18H,1-4H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.8588  SlogP: 2.08458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387127  Sterimol/B1: 4.40413  Sterimol/B2: 4.89802  Sterimol/B3: 5.35913
  Sterimol/B4: 5.99379  Sterimol/L: 12.6467 
 
 Surface and Volume Properties
  Accessible surface: 533.531  Positive charged surface: 275.579  Negative charged surface: 257.953  Volume: 307.5
  Hydrophobic surface: 371.768  Hydrophilic surface: 161.763
 
 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:


MMs02670099
PUBCHEM-ZINC00386186