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PUBCHEM-ZINC05166312

 MMsINC code: MMs03218837
Type: Neutral
Formula: C8H18NO2S+
SMILES:   S(C(OC(=O)C)C[N+](C)(C)C)C
InChI:   InChI=1/C8H18NO2S/c1-7(10)11-8(12-5)6-9(2,3)4/h8H,6H2,1-5H3/q+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=103.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.303 g/mol  logS: -0.64619  SlogP: 0.9448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18392  Sterimol/B1: 2.40296  Sterimol/B2: 3.13833  Sterimol/B3: 3.67966
  Sterimol/B4: 6.38292  Sterimol/L: 10.6833 
 
 Surface and Volume Properties
  Accessible surface: 382.69  Positive charged surface: 303.67  Negative charged surface: 79.0206  Volume: 193.5
  Hydrophobic surface: 288.434  Hydrophilic surface: 94.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.