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ENAMINE-ZINC06079076

 MMsINC code: MMs01653036
Type: Neutral
Formula: C16H23NO4S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-8-6-5-7-14(17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=133.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -3.31721  SlogP: 2.54808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143468  Sterimol/B1: 2.68308  Sterimol/B2: 3.17999  Sterimol/B3: 4.516
  Sterimol/B4: 6.86324  Sterimol/L: 13.2961 
 
 Surface and Volume Properties
  Accessible surface: 488.552  Positive charged surface: 309.083  Negative charged surface: 179.469  Volume: 295.5
  Hydrophobic surface: 406.855  Hydrophilic surface: 81.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01653037
ENAMINE-ZINC06079076