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NCID-ZINC01595227

 MMsINC code: MMs02249547
Type: Neutral
Formula: C14H16NO2S+
SMILES:   s1c[n+](CC(=O)c2ccccc2)c(C)c1CCO
InChI:   InChI=1/C14H16NO2S/c1-11-14(7-8-16)18-10-15(11)9-13(17)12-5-3-2-4-6-12/h2-6,10,16H,7-9H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=64.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.52218  SlogP: 2.02809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862923  Sterimol/B1: 1.98566  Sterimol/B2: 3.51554  Sterimol/B3: 4.05633
  Sterimol/B4: 5.95453  Sterimol/L: 15.9972 
 
 Surface and Volume Properties
  Accessible surface: 486.786  Positive charged surface: 299.295  Negative charged surface: 187.491  Volume: 255.25
  Hydrophobic surface: 390.23  Hydrophilic surface: 96.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.