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ENAMINE-ZINC05234956

 MMsINC code: MMs01601147
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NO4S/c1-11(2)12-7-9-13(10-8-12)22(20,21)17-15-6-4-3-5-14(15)16(18)19/h3-11,17H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.52048  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23808  Sterimol/B1: 3.95121  Sterimol/B2: 4.74215  Sterimol/B3: 5.57339
  Sterimol/B4: 5.76512  Sterimol/L: 12.9067 
 
 Surface and Volume Properties
  Accessible surface: 531.477  Positive charged surface: 299.999  Negative charged surface: 231.478  Volume: 287.75
  Hydrophobic surface: 335.94  Hydrophilic surface: 195.537
 
 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


MMs01601148
ENAMINE-ZINC05234956