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PUBCHEM-ZINC01997797

 MMsINC code: MMs02840390
Type: Ionized
Formula: C17H26NO2S+
SMILES:   S(CCC)c1cc(ccc1)C(OCC[NH+]1CCCCC1)=O
InChI:   InChI=1/C17H25NO2S/c1-2-13-21-16-8-6-7-15(14-16)17(19)20-12-11-18-9-4-3-5-10-18/h6-8,14H,2-5,9-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.466 g/mol  logS: -3.94464  SlogP: 2.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493526  Sterimol/B1: 3.25088  Sterimol/B2: 3.89853  Sterimol/B3: 4.56657
  Sterimol/B4: 4.69185  Sterimol/L: 19.1448 
 
 Surface and Volume Properties
  Accessible surface: 612.433  Positive charged surface: 443.177  Negative charged surface: 169.256  Volume: 321.75
  Hydrophobic surface: 500.993  Hydrophilic surface: 111.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02840389
PUBCHEM-ZINC01997797