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PUBCHEM-ZINC05513658

 MMsINC code: MMs03293465
Type: Ionized
Formula: C19H32NO2S+
SMILES:   S(CC)c1ccccc1C(OCC[NH+](CCCC)CCCC)=O
InChI:   InChI=1/C19H31NO2S/c1-4-7-13-20(14-8-5-2)15-16-22-19(21)17-11-9-10-12-18(17)23-6-3/h9-12H,4-8,13-16H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.536 g/mol  logS: -5.07712  SlogP: 3.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254678  Sterimol/B1: 2.35447  Sterimol/B2: 4.0882  Sterimol/B3: 5.95307
  Sterimol/B4: 9.17238  Sterimol/L: 15.5431 
 
 Surface and Volume Properties
  Accessible surface: 636.652  Positive charged surface: 456.148  Negative charged surface: 180.503  Volume: 368.5
  Hydrophobic surface: 520.683  Hydrophilic surface: 115.969
 
 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:


MMs03293464
PUBCHEM-ZINC05513658