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PUBCHEM-ZINC03028219

 MMsINC code: MMs02982485
Type: Ionized
Formula: C11H18NO2S+
SMILES:   s1ccc(C)c1C[NH2+]CCC(OCC)=O
InChI:   InChI=1/C11H17NO2S/c1-3-14-11(13)4-6-12-8-10-9(2)5-7-15-10/h5,7,12H,3-4,6,8H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-3.12067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.68543  SlogP: 1.33952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554133  Sterimol/B1: 2.43711  Sterimol/B2: 4.04093  Sterimol/B3: 4.0658
  Sterimol/B4: 4.48047  Sterimol/L: 16.3762 
 
 Surface and Volume Properties
  Accessible surface: 491.215  Positive charged surface: 321.716  Negative charged surface: 169.5  Volume: 232.25
  Hydrophobic surface: 399.936  Hydrophilic surface: 91.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02982484
PUBCHEM-ZINC03028219