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IBS-ZINC05478105

 MMsINC code: MMs01951522
Type: Neutral
Formula: C20H33NO3S
SMILES:   S(=O)(=O)(NCCC1(CC(OCC1)(CC)C)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C20H33NO3S/c1-6-19(5)15-20(16(2)3,12-14-24-19)11-13-21-25(22,23)18-9-7-17(4)8-10-18/h7-10,16,21H,6,11-15H2,1-5H3/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=201.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.554 g/mol  logS: -5.07175  SlogP: 4.28492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960981  Sterimol/B1: 4.09348  Sterimol/B2: 4.09401  Sterimol/B3: 4.44254
  Sterimol/B4: 6.01787  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 611.755  Positive charged surface: 387.39  Negative charged surface: 224.365  Volume: 364.75
  Hydrophobic surface: 461.695  Hydrophilic surface: 150.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.