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PUBCHEM-ZINC05530557

 MMsINC code: MMs03299726
Type: Ionized
Formula: C8H17NO3S
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/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.07883  SlogP: -0.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270046  Sterimol/B1: 2.31316  Sterimol/B2: 3.12626  Sterimol/B3: 3.66246
  Sterimol/B4: 6.3525  Sterimol/L: 11.1791 
 
 Surface and Volume Properties
  Accessible surface: 379.574  Positive charged surface: 260.884  Negative charged surface: 118.69  Volume: 191.5
  Hydrophobic surface: 213.409  Hydrophilic surface: 166.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03299725
PUBCHEM-ZINC05530557