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PUBCHEM-ZINC05962933

 MMsINC code: MMs03463238
Type: Ionized
Formula: C18H24NO2S+
SMILES:   S(OCC[NH2+]C(C)C)(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO2S/c1-15(2)19-13-14-21-22(20)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -4.03852  SlogP: 2.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256351  Sterimol/B1: 2.52005  Sterimol/B2: 4.46118  Sterimol/B3: 5.20024
  Sterimol/B4: 7.75005  Sterimol/L: 13.9953 
 
 Surface and Volume Properties
  Accessible surface: 545.465  Positive charged surface: 373.933  Negative charged surface: 171.532  Volume: 327.125
  Hydrophobic surface: 472.53  Hydrophilic surface: 72.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03463237
PUBCHEM-ZINC05962933