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PUBCHEM-ZINC03130601

 MMsINC code: MMs02998577
Type: Neutral
Formula: C8H20NO3S+
SMILES:   S(O)(=O)(=O)CC[N+](CC)(CC)CC
InChI:   InChI=1/C8H19NO3S/c1-4-9(5-2,6-3)7-8-13(10,11)12/h4-8H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.318 g/mol  logS: -0.36023  SlogP: 0.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18159  Sterimol/B1: 2.375  Sterimol/B2: 3.06196  Sterimol/B3: 3.09521
  Sterimol/B4: 7.27257  Sterimol/L: 12.0049 
 
 Surface and Volume Properties
  Accessible surface: 389.832  Positive charged surface: 241.262  Negative charged surface: 148.569  Volume: 199.875
  Hydrophobic surface: 192.463  Hydrophilic surface: 197.369
 
 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


MMs02998578
PUBCHEM-ZINC03130601