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PUBCHEM-ZINC05526289

 MMsINC code: MMs03297562
Type: Neutral
Formula: C14H25NO4S
SMILES:   S1(=O)(=O)CCN(CC1)C(CC1CCCCC1)C(OC)=O
InChI:   InChI=1/C14H25NO4S/c1-19-14(16)13(11-12-5-3-2-4-6-12)15-7-9-20(17,18)10-8-15/h12-13H,2-11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.423 g/mol  logS: -3.15965  SlogP: 1.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209128  Sterimol/B1: 2.52919  Sterimol/B2: 3.89546  Sterimol/B3: 3.92764
  Sterimol/B4: 10.2093  Sterimol/L: 12.7885 
 
 Surface and Volume Properties
  Accessible surface: 520.701  Positive charged surface: 382.093  Negative charged surface: 138.608  Volume: 285.125
  Hydrophobic surface: 427.227  Hydrophilic surface: 93.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03297563
PUBCHEM-ZINC05526289