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IFLAB-ZINC04392189

 MMsINC code: MMs02051237
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-/m0/s1

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Potential Energy
Epot(MMFF94)=125.294 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: 0.23175  Sterimol/B1: 2.52995  Sterimol/B2: 4.54712  Sterimol/B3: 5.40453
  Sterimol/B4: 7.17322  Sterimol/L: 14.454 
 
 Surface and Volume Properties
  Accessible surface: 578.024  Positive charged surface: 392.146  Negative charged surface: 185.878  Volume: 344.375
  Hydrophobic surface: 483.094  Hydrophilic surface: 94.93
 
 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.