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ENAMINE-ZINC03215151

 MMsINC code: MMs01309354
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=52.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.50962  SlogP: 3.83659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868249  Sterimol/B1: 3.6931  Sterimol/B2: 4.4021  Sterimol/B3: 4.56799
  Sterimol/B4: 5.86449  Sterimol/L: 17.4785 
 
 Surface and Volume Properties
  Accessible surface: 600.181  Positive charged surface: 368.203  Negative charged surface: 231.977  Volume: 323.75
  Hydrophobic surface: 410.979  Hydrophilic surface: 189.202
 
 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


MMs01309355
ENAMINE-ZINC03215151