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ENAMINE-ZINC03208019

 MMsINC code: MMs01306666
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C15H15NO4S/c1-10-4-3-5-12(8-10)16-21(19,20)13-7-6-11(2)14(9-13)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)=53.2759 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: 0.276447  Sterimol/B1: 2.32946  Sterimol/B2: 2.95259  Sterimol/B3: 6.08638
  Sterimol/B4: 7.29221  Sterimol/L: 12.7183 
 
 Surface and Volume Properties
  Accessible surface: 506.843  Positive charged surface: 284.74  Negative charged surface: 222.103  Volume: 268.625
  Hydrophobic surface: 347.242  Hydrophilic surface: 159.601
 
 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


MMs01306667
ENAMINE-ZINC03208019