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PUBCHEM-ZINC02010869

 MMsINC code: MMs02849021
Type: Ionized
Formula: C18H20NOS+
SMILES:   S1c2c(cccc2)C(OCC[NH+](C)C)=Cc2c1cccc2
InChI:   InChI=1/C18H19NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,13H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.79183  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906305  Sterimol/B1: 2.26429  Sterimol/B2: 3.58485  Sterimol/B3: 5.35048
  Sterimol/B4: 7.56276  Sterimol/L: 15.1708 
 
 Surface and Volume Properties
  Accessible surface: 557.543  Positive charged surface: 381.828  Negative charged surface: 175.715  Volume: 306.25
  Hydrophobic surface: 472.657  Hydrophilic surface: 84.886
 
 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:


MMs02849020
PUBCHEM-ZINC02010869