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PUBCHEM-ZINC02039480

 MMsINC code: MMs02862582
Type: Ionized
Formula: C18H22NOS+
SMILES:   S1c2c(cccc2)C(OCC[NH+](C)C)Cc2c1cccc2
InChI:   InChI=1/C18H21NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,16H,11-13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.40371  SlogP: 2.69157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108612  Sterimol/B1: 2.53962  Sterimol/B2: 4.74147  Sterimol/B3: 4.93013
  Sterimol/B4: 6.11797  Sterimol/L: 14.9275 
 
 Surface and Volume Properties
  Accessible surface: 544.911  Positive charged surface: 381.393  Negative charged surface: 163.518  Volume: 312.875
  Hydrophobic surface: 465.745  Hydrophilic surface: 79.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02862581
PUBCHEM-ZINC02039480