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IBS-ZINC04821738

 MMsINC code: MMs01898803
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-/m0/s1

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Potential Energy
Epot(MMFF94)=29.9374 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: 0.123799  Sterimol/B1: 2.32867  Sterimol/B2: 3.41062  Sterimol/B3: 3.73546
  Sterimol/B4: 10.7251  Sterimol/L: 14.1048 
 
 Surface and Volume Properties
  Accessible surface: 614.079  Positive charged surface: 404.933  Negative charged surface: 209.146  Volume: 337.5
  Hydrophobic surface: 469.422  Hydrophilic surface: 144.657
 
 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.