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PUBCHEM-ZINC00219518

 MMsINC code: MMs02641522
Type: Ionized
Formula: C13H26N3O3S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+]1CCCC1)C
InChI:   InChI=1/C13H25N3O3S/c1-20(18,19)16-9-4-5-12(11-16)13(17)14-6-10-15-7-2-3-8-15/h12H,2-11H2,1H3,(H,14,17)/p+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -0.38189  SlogP: -1.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365259  Sterimol/B1: 2.29384  Sterimol/B2: 2.4612  Sterimol/B3: 4.10926
  Sterimol/B4: 6.27222  Sterimol/L: 17.5525 
 
 Surface and Volume Properties
  Accessible surface: 560.793  Positive charged surface: 418.53  Negative charged surface: 142.263  Volume: 292
  Hydrophobic surface: 420.476  Hydrophilic surface: 140.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02641521
PUBCHEM-ZINC00219518