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PUBCHEM-ZINC05159159

 MMsINC code: MMs03215087
Type: Ionized
Formula: C9H20N2O4S
SMILES:   S(=O)(=O)([O-])CCC[N+](CCOC(=N)C)(C)C
InChI:   InChI=1/C9H20N2O4S/c1-9(10)15-7-6-11(2,3)5-4-8-16(12,13)14/h10H,4-8H2,1-3H3/b10-9+

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Potential Energy
Epot(MMFF94)=26.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.335 g/mol  logS: -0.26818  SlogP: 0.01187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885698  Sterimol/B1: 2.59437  Sterimol/B2: 3.50299  Sterimol/B3: 4.11204
  Sterimol/B4: 4.34665  Sterimol/L: 15.4259 
 
 Surface and Volume Properties
  Accessible surface: 474.814  Positive charged surface: 313.091  Negative charged surface: 161.722  Volume: 234.5
  Hydrophobic surface: 264.725  Hydrophilic surface: 210.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03215086
PUBCHEM-ZINC05159159