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ENAMINE-ZINC06549998

 MMsINC code: MMs01670868
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(C)(C)C)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-12-9-10-13(11-14(12)17(20)21)24(22,23)19-16-8-6-5-7-15(16)18(2,3)4/h5-11,19H,1-4H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=98.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.19617  SlogP: 3.79152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961504  Sterimol/B1: 2.83298  Sterimol/B2: 4.43623  Sterimol/B3: 4.92296
  Sterimol/B4: 5.46842  Sterimol/L: 14.8947 
 
 Surface and Volume Properties
  Accessible surface: 536.795  Positive charged surface: 299.521  Negative charged surface: 237.275  Volume: 320.5
  Hydrophobic surface: 357.412  Hydrophilic surface: 179.383
 
 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


MMs01670869
ENAMINE-ZINC06549998