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PUBCHEM-ZINC01844892

 MMsINC code: MMs02823453
Type: Ionized
Formula: C17H26NO2S+
SMILES:   Sc1ccccc1C(OCCC[NH+]1C(CCCC1C)C)=O
InChI:   InChI=1/C17H25NO2S/c1-13-7-5-8-14(2)18(13)11-6-12-20-17(19)15-9-3-4-10-16(15)21/h3-4,9-10,13-14,21H,5-8,11-12H2,1-2H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.466 g/mol  logS: -4.26843  SlogP: 2.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1124  Sterimol/B1: 2.21179  Sterimol/B2: 2.63404  Sterimol/B3: 5.72862
  Sterimol/B4: 6.70118  Sterimol/L: 16.42 
 
 Surface and Volume Properties
  Accessible surface: 578.562  Positive charged surface: 380.772  Negative charged surface: 197.791  Volume: 320.25
  Hydrophobic surface: 446.701  Hydrophilic surface: 131.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02823452
PUBCHEM-ZINC01844892