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ENAMINE-ZINC02635971

 MMsINC code: MMs01265596
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H15NO4S/c1-10-7-8-12(9-11(10)2)21(19,20)16-14-6-4-3-5-13(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.96396  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27997  Sterimol/B1: 2.90779  Sterimol/B2: 4.34156  Sterimol/B3: 4.95741
  Sterimol/B4: 6.31858  Sterimol/L: 12.0464 
 
 Surface and Volume Properties
  Accessible surface: 496.149  Positive charged surface: 266.783  Negative charged surface: 229.366  Volume: 272.25
  Hydrophobic surface: 339.93  Hydrophilic surface: 156.219
 
 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


MMs01265597
ENAMINE-ZINC02635971