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ENAMINE-ZINC03855723

 MMsINC code: MMs01526503
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C15H15NO4S/c1-10-3-4-11(2)14(9-10)21(19,20)16-13-7-5-12(6-8-13)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)=52.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.65051  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232121  Sterimol/B1: 1.969  Sterimol/B2: 4.01522  Sterimol/B3: 4.41931
  Sterimol/B4: 7.8631  Sterimol/L: 12.2041 
 
 Surface and Volume Properties
  Accessible surface: 512.486  Positive charged surface: 275.627  Negative charged surface: 236.859  Volume: 271.625
  Hydrophobic surface: 341.359  Hydrophilic surface: 171.127
 
 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


MMs01526504
ENAMINE-ZINC03855723