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PUBCHEM-ZINC00178219

 MMsINC code: MMs02636659
Type: Ionized
Formula: C13H27N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)CCC
InChI:   InChI=1/C13H26N2O2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13H,2-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.437 g/mol  logS: -1.49704  SlogP: 0.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715265  Sterimol/B1: 2.76044  Sterimol/B2: 3.20085  Sterimol/B3: 4.35113
  Sterimol/B4: 5.45618  Sterimol/L: 16.8068 
 
 Surface and Volume Properties
  Accessible surface: 518.148  Positive charged surface: 399.694  Negative charged surface: 118.454  Volume: 279.125
  Hydrophobic surface: 416.354  Hydrophilic surface: 101.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02636658
PUBCHEM-ZINC00178219