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PUBCHEM-ZINC06249179

 MMsINC code: MMs03638119
Type: Ionized
Formula: C8H19N2O3S+
SMILES:   S(=O)(=O)(NCCC[NH+]1CCOCC1)C
InChI:   InChI=1/C8H18N2O3S/c1-14(11,12)9-3-2-4-10-5-7-13-8-6-10/h9H,2-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=17.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.317 g/mol  logS: 0.23425  SlogP: -2.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750307  Sterimol/B1: 2.25889  Sterimol/B2: 3.72127  Sterimol/B3: 3.99491
  Sterimol/B4: 4.05723  Sterimol/L: 13.8473 
 
 Surface and Volume Properties
  Accessible surface: 443.663  Positive charged surface: 339.899  Negative charged surface: 103.764  Volume: 211
  Hydrophobic surface: 313.917  Hydrophilic surface: 129.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03638118
PUBCHEM-ZINC06249179