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PUBCHEM-ZINC00582054

 MMsINC code: MMs02709875
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C16H17NO4S/c1-10-5-4-6-14(12(10)3)17-22(20,21)15-9-13(16(18)19)8-7-11(15)2/h4-9,17H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.81098  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2717  Sterimol/B1: 2.22868  Sterimol/B2: 3.73659  Sterimol/B3: 6.28899
  Sterimol/B4: 6.43628  Sterimol/L: 13.016 
 
 Surface and Volume Properties
  Accessible surface: 511.017  Positive charged surface: 269.961  Negative charged surface: 241.056  Volume: 287.125
  Hydrophobic surface: 348.145  Hydrophilic surface: 162.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02709876
PUBCHEM-ZINC00582054