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ENAMINE-ZINC05120672

 MMsINC code: MMs01589821
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(=O)(=O)(NC(COC)C)c1cc(ccc1C)C
InChI:   InChI=1/C12H19NO3S/c1-9-5-6-10(2)12(7-9)17(14,15)13-11(3)8-16-4/h5-7,11,13H,8H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.3271  SlogP: 1.61664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138214  Sterimol/B1: 2.42729  Sterimol/B2: 3.20188  Sterimol/B3: 4.7516
  Sterimol/B4: 6.74965  Sterimol/L: 13.8468 
 
 Surface and Volume Properties
  Accessible surface: 477.251  Positive charged surface: 316.351  Negative charged surface: 160.9  Volume: 246.875
  Hydrophobic surface: 388.876  Hydrophilic surface: 88.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.