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PUBCHEM-ZINC02245241

 MMsINC code: MMs02884632
Type: Neutral
Formula: C7H18NO3S+
SMILES:   S(O)(=O)(=O)CCC[N+](CC)(C)C
InChI:   InChI=1/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.291 g/mol  logS: 0.09242  SlogP: -0.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123366  Sterimol/B1: 2.94338  Sterimol/B2: 3.07375  Sterimol/B3: 3.57303
  Sterimol/B4: 3.57522  Sterimol/L: 13.3223 
 
 Surface and Volume Properties
  Accessible surface: 390.051  Positive charged surface: 271.59  Negative charged surface: 118.461  Volume: 182.125
  Hydrophobic surface: 204.931  Hydrophilic surface: 185.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02884633
PUBCHEM-ZINC02245241