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PUBCHEM-ZINC06213702

 MMsINC code: MMs03616993
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)CCCC)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C18H21NO4S/c1-3-4-6-14-9-10-17(13(2)11-14)19-24(22,23)16-8-5-7-15(12-16)18(20)21/h5,7-12,19H,3-4,6H2,1-2H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=35.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -5.45662  SlogP: 2.50189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133465  Sterimol/B1: 4.06071  Sterimol/B2: 4.39013  Sterimol/B3: 4.98668
  Sterimol/B4: 6.28164  Sterimol/L: 15.8862 
 
 Surface and Volume Properties
  Accessible surface: 576.104  Positive charged surface: 322.209  Negative charged surface: 253.895  Volume: 328.625
  Hydrophobic surface: 392.375  Hydrophilic surface: 183.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03616992
PUBCHEM-ZINC06213702