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NCID-ZINC01656318

 MMsINC code: MMs02294824
Type: Ionized
Formula: C17H28NO2S+
SMILES:   S(CCC[NH+]1CCOCC1)c1ccc(OCCCC)cc1
InChI:   InChI=1/C17H27NO2S/c1-2-3-12-20-16-5-7-17(8-6-16)21-15-4-9-18-10-13-19-14-11-18/h5-8H,2-4,9-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.482 g/mol  logS: -3.86761  SlogP: 2.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024113  Sterimol/B1: 2.75066  Sterimol/B2: 2.89006  Sterimol/B3: 4.1032
  Sterimol/B4: 6.13527  Sterimol/L: 21.0747 
 
 Surface and Volume Properties
  Accessible surface: 636.479  Positive charged surface: 490.028  Negative charged surface: 146.451  Volume: 331.875
  Hydrophobic surface: 538.294  Hydrophilic surface: 98.185
 
 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:


MMs02294823
NCID-ZINC01656318