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PUBCHEM-ZINC01999517

 MMsINC code: MMs02841898
Type: Ionized
Formula: C19H24NO2S+
SMILES:   S1c2c(cc(OC)cc2)C(O)(c2c1cccc2)CCC[NH+](C)C
InChI:   InChI=1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -3.85527  SlogP: 2.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101879  Sterimol/B1: 3.91448  Sterimol/B2: 4.03572  Sterimol/B3: 4.82793
  Sterimol/B4: 7.4091  Sterimol/L: 15.6796 
 
 Surface and Volume Properties
  Accessible surface: 594.641  Positive charged surface: 443.029  Negative charged surface: 151.612  Volume: 335.375
  Hydrophobic surface: 468.487  Hydrophilic surface: 126.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02841897
PUBCHEM-ZINC01999517