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PUBCHEM-ZINC03028219

 MMsINC code: MMs02982484
Type: Neutral
Formula: C11H17NO2S
SMILES:   s1ccc(C)c1CNCCC(OCC)=O
InChI:   InChI=1/C11H17NO2S/c1-3-14-11(13)4-6-12-8-10-9(2)5-7-15-10/h5,7,12H,3-4,6,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=15.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -1.70982  SlogP: 2.36572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498556  Sterimol/B1: 2.24327  Sterimol/B2: 3.76511  Sterimol/B3: 4.08826
  Sterimol/B4: 4.39123  Sterimol/L: 16.5858 
 
 Surface and Volume Properties
  Accessible surface: 488.276  Positive charged surface: 311.496  Negative charged surface: 176.78  Volume: 229.875
  Hydrophobic surface: 403.946  Hydrophilic surface: 84.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02982485
PUBCHEM-ZINC03028219