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IFLAB-ZINC04302592

 MMsINC code: MMs02037039
Type: Neutral
Formula: C15H19NO2S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C15H19NO2S/c1-4-16(5-2)19(17,18)15-9-8-13-10-12(3)6-7-14(13)11-15/h6-11H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=35.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -4.30466  SlogP: 3.17872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762462  Sterimol/B1: 2.41106  Sterimol/B2: 2.55084  Sterimol/B3: 5.32675
  Sterimol/B4: 6.46029  Sterimol/L: 14.9758 
 
 Surface and Volume Properties
  Accessible surface: 496.948  Positive charged surface: 286.977  Negative charged surface: 200.462  Volume: 273.125
  Hydrophobic surface: 403.003  Hydrophilic surface: 93.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.