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ENAMINE-ZINC03331929

 MMsINC code: MMs01377292
Type: Neutral
Formula: C14H23NO3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1O)C(C)(C)C)CCCC
InChI:   InChI=1/C14H23NO3S/c1-5-6-9-19(17,18)15-12-10-11(14(2,3)4)7-8-13(12)16/h7-8,10,15-16H,5-6,9H2,1-4H3

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Potential Energy
Epot(MMFF94)=50.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.408 g/mol  logS: -3.92469  SlogP: 3.2315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158213  Sterimol/B1: 2.82694  Sterimol/B2: 2.98054  Sterimol/B3: 4.82665
  Sterimol/B4: 7.52264  Sterimol/L: 13.6175 
 
 Surface and Volume Properties
  Accessible surface: 517.626  Positive charged surface: 328.875  Negative charged surface: 188.751  Volume: 276.75
  Hydrophobic surface: 327.327  Hydrophilic surface: 190.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.