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PUBCHEM-ZINC00267740

 MMsINC code: MMs02648254
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C16H17NO4S/c1-10-4-6-14(7-5-10)17-22(20,21)15-9-13(16(18)19)8-11(2)12(15)3/h4-9,17H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.12443  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185768  Sterimol/B1: 3.17122  Sterimol/B2: 4.41373  Sterimol/B3: 5.8313
  Sterimol/B4: 6.2641  Sterimol/L: 13.2608 
 
 Surface and Volume Properties
  Accessible surface: 527.9  Positive charged surface: 281.9  Negative charged surface: 246  Volume: 288.625
  Hydrophobic surface: 360.133  Hydrophilic surface: 167.767
 
 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


MMs02648255
PUBCHEM-ZINC00267740