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ASINEX-ZINC00810991

 MMsINC code: MMs00175382
Type: Neutral
Formula: C16H23NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H23NO4S/c1-4-21-16(18)14-7-9-17(10-8-14)22(19,20)15-6-5-12(2)13(3)11-15/h5-6,11,14H,4,7-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=35.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -3.29052  SlogP: 2.26724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539273  Sterimol/B1: 2.53383  Sterimol/B2: 3.26339  Sterimol/B3: 5.12174
  Sterimol/B4: 5.3679  Sterimol/L: 18.4304 
 
 Surface and Volume Properties
  Accessible surface: 578.912  Positive charged surface: 379.741  Negative charged surface: 199.171  Volume: 306.25
  Hydrophobic surface: 470.382  Hydrophilic surface: 108.53
 
 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.