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NCID-ZINC01557392

 MMsINC code: MMs02220581
Type: Ionized
Formula: C12H24NO2S+
SMILES:   S1(=O)(=O)CC[NH+](CC1)C1CCCCCCC1
InChI:   InChI=1/C12H23NO2S/c14-16(15)10-8-13(9-11-16)12-6-4-2-1-3-5-7-12/h12H,1-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.395 g/mol  logS: -2.22563  SlogP: 0.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137852  Sterimol/B1: 3.1024  Sterimol/B2: 3.53082  Sterimol/B3: 3.84942
  Sterimol/B4: 4.36835  Sterimol/L: 13.5967 
 
 Surface and Volume Properties
  Accessible surface: 447.245  Positive charged surface: 328.207  Negative charged surface: 119.038  Volume: 245.625
  Hydrophobic surface: 362.03  Hydrophilic surface: 85.215
 
 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:


MMs02220580
NCID-ZINC01557392