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IFLAB-ZINC04392191

 MMsINC code: MMs02051238
Type: Neutral
Formula: C18H33NO3S
SMILES:   S1(=O)(=O)CC(CC1)CC(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C18H33NO3S/c20-18(14-16-12-13-23(21,22)15-16)19-17-10-8-6-4-2-1-3-5-7-9-11-17/h16-17H,1-15H2,(H,19,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=125.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.532 g/mol  logS: -4.7456  SlogP: 3.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230113  Sterimol/B1: 2.51701  Sterimol/B2: 4.41272  Sterimol/B3: 5.52198
  Sterimol/B4: 7.20678  Sterimol/L: 14.2641 
 
 Surface and Volume Properties
  Accessible surface: 579.857  Positive charged surface: 394.364  Negative charged surface: 185.493  Volume: 345.875
  Hydrophobic surface: 486.685  Hydrophilic surface: 93.172
 
 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.