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PUBCHEM-ZINC00386186

 MMsINC code: MMs02670099
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C17H19NO4S/c1-10-5-6-15(8-11(10)2)18-23(21,22)16-9-14(17(19)20)7-12(3)13(16)4/h5-9,18H,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.59835  SlogP: 3.41928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298489  Sterimol/B1: 3.52929  Sterimol/B2: 4.81635  Sterimol/B3: 5.78128
  Sterimol/B4: 5.8328  Sterimol/L: 12.9744 
 
 Surface and Volume Properties
  Accessible surface: 547.327  Positive charged surface: 306.513  Negative charged surface: 240.814  Volume: 304.625
  Hydrophobic surface: 379.076  Hydrophilic surface: 168.251
 
 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


MMs02670100
PUBCHEM-ZINC00386186