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ENAMINE-ZINC06508572

 MMsINC code: MMs01665035
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C17H19NO4S/c1-10-6-5-7-15(12(10)3)18-23(21,22)16-9-14(17(19)20)8-11(2)13(16)4/h5-9,18H,1-4H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.2849  SlogP: 3.41928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308361  Sterimol/B1: 2.31302  Sterimol/B2: 4.89555  Sterimol/B3: 5.01337
  Sterimol/B4: 7.03129  Sterimol/L: 12.711 
 
 Surface and Volume Properties
  Accessible surface: 535.502  Positive charged surface: 290.744  Negative charged surface: 244.758  Volume: 304.375
  Hydrophobic surface: 371.855  Hydrophilic surface: 163.647
 
 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


MMs01665036
ENAMINE-ZINC06508572