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PUBCHEM-ZINC05534366

 MMsINC code: MMs03300822
Type: Neutral
Formula: C8H18NO3S+
SMILES:   S(O)(=O)(=O)CC1C[N+](CC1C)(C)C
InChI:   InChI=1/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=29.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.302 g/mol  logS: -0.00731  SlogP: -0.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218232  Sterimol/B1: 2.32384  Sterimol/B2: 3.09104  Sterimol/B3: 3.56918
  Sterimol/B4: 6.42816  Sterimol/L: 11.334 
 
 Surface and Volume Properties
  Accessible surface: 387.817  Positive charged surface: 282.85  Negative charged surface: 104.967  Volume: 191.5
  Hydrophobic surface: 211.819  Hydrophilic surface: 175.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs03300823
PUBCHEM-ZINC05534366