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ASINEX-ZINC00029514

 MMsINC code: MMs00059818
Type: Neutral
Formula: C11H17NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(CC)C)C
InChI:   InChI=1/C11H17NO2S/c1-4-9(2)10-5-7-11(8-6-10)12-15(3,13)14/h5-9,12H,4H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -3.24244  SlogP: 2.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100239  Sterimol/B1: 2.93188  Sterimol/B2: 3.58763  Sterimol/B3: 3.71535
  Sterimol/B4: 3.82918  Sterimol/L: 14.0998 
 
 Surface and Volume Properties
  Accessible surface: 448.843  Positive charged surface: 270.001  Negative charged surface: 178.842  Volume: 221.75
  Hydrophobic surface: 314.258  Hydrophilic surface: 134.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.