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IBS-ZINC04821734

 MMsINC code: MMs01898802
Type: Neutral
Formula: C17H27NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCCCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H27NO4S/c1-5-6-11-22-17(19)16(12-13(2)3)18-23(20,21)15-9-7-14(4)8-10-15/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=45.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.472 g/mol  logS: -4.70857  SlogP: 3.03132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129329  Sterimol/B1: 3.0366  Sterimol/B2: 3.50714  Sterimol/B3: 6.44066
  Sterimol/B4: 6.58657  Sterimol/L: 17.4974 
 
 Surface and Volume Properties
  Accessible surface: 615.437  Positive charged surface: 400.031  Negative charged surface: 215.406  Volume: 335.125
  Hydrophobic surface: 467.562  Hydrophilic surface: 147.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.