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PUBCHEM-ZINC00309255

 MMsINC code: MMs02652425
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(C)c(C)c1C
InChI:   InChI=1/C16H19NO2S/c1-12-9-10-16(14(3)13(12)2)20(18,19)17-11-15-7-5-4-6-8-15/h4-10,17H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=42.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.09907  SlogP: 3.35676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121207  Sterimol/B1: 2.43785  Sterimol/B2: 4.22971  Sterimol/B3: 4.86027
  Sterimol/B4: 6.2524  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 520.628  Positive charged surface: 282.833  Negative charged surface: 237.795  Volume: 281.625
  Hydrophobic surface: 445.039  Hydrophilic surface: 75.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.