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ENAMINE-ZINC05120561

 MMsINC code: MMs01589706
Type: Neutral
Formula: C16H23NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H23NO4S/c1-4-21-16(18)14-7-9-17(10-8-14)22(19,20)15-11-12(2)5-6-13(15)3/h5-6,11,14H,4,7-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=51.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -2.97707  SlogP: 2.26724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053229  Sterimol/B1: 2.56523  Sterimol/B2: 3.27865  Sterimol/B3: 4.7983
  Sterimol/B4: 6.1896  Sterimol/L: 17.526 
 
 Surface and Volume Properties
  Accessible surface: 563.877  Positive charged surface: 366.391  Negative charged surface: 197.486  Volume: 304.875
  Hydrophobic surface: 458.407  Hydrophilic surface: 105.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.