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ENAMINE-ZINC04200401

 MMsINC code: MMs01533159
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.89729  SlogP: 1.69094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126054  Sterimol/B1: 2.99951  Sterimol/B2: 3.43361  Sterimol/B3: 4.55944
  Sterimol/B4: 5.67115  Sterimol/L: 13.8851 
 
 Surface and Volume Properties
  Accessible surface: 487.679  Positive charged surface: 289.765  Negative charged surface: 197.914  Volume: 261.125
  Hydrophobic surface: 319.982  Hydrophilic surface: 167.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01533160
ENAMINE-ZINC04200401