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NCID-ZINC01568285

 MMsINC code: MMs02229205
Type: Neutral
Formula: C10H22NO3S+
SMILES:   S(=O)(=O)(C(C)(C)C)C[N+]1(CCOCC1)C
InChI:   InChI=1/C10H22NO3S/c1-10(2,3)15(12,13)9-11(4)5-7-14-8-6-11/h5-9H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=114.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.356 g/mol  logS: -0.44783  SlogP: 0.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166944  Sterimol/B1: 2.00902  Sterimol/B2: 3.47319  Sterimol/B3: 4.15304
  Sterimol/B4: 5.09266  Sterimol/L: 12.1945 
 
 Surface and Volume Properties
  Accessible surface: 415.538  Positive charged surface: 318.306  Negative charged surface: 97.2317  Volume: 227.5
  Hydrophobic surface: 294.271  Hydrophilic surface: 121.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: no related molecules available.