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PUBCHEM-ZINC05534363

 MMsINC code: MMs03300821
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+/m0/s1

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Potential Energy
Epot(MMFF94)=18.3486 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: 0.257039  Sterimol/B1: 2.33233  Sterimol/B2: 3.43505  Sterimol/B3: 3.74104
  Sterimol/B4: 7.09284  Sterimol/L: 11.0516 
 
 Surface and Volume Properties
  Accessible surface: 389.675  Positive charged surface: 266.907  Negative charged surface: 122.768  Volume: 193.25
  Hydrophobic surface: 223.886  Hydrophilic surface: 165.789
 
 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:


MMs03300820
PUBCHEM-ZINC05534363