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PUBCHEM-ZINC03703936

 MMsINC code: MMs03050255
Type: Ionized
Formula: C19H26NO2S+
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C19H25NO2S/c1-4-14-7-8-18(23-14)19-15-12-17(22-6-3)16(21-5-2)11-13(15)9-10-20-19/h7-8,11-12,19-20H,4-6,9-10H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -4.12977  SlogP: 3.41224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163791  Sterimol/B1: 2.25771  Sterimol/B2: 4.17531  Sterimol/B3: 6.04789
  Sterimol/B4: 8.87228  Sterimol/L: 15.7184 
 
 Surface and Volume Properties
  Accessible surface: 627.97  Positive charged surface: 476.86  Negative charged surface: 151.11  Volume: 339.875
  Hydrophobic surface: 520.166  Hydrophilic surface: 107.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03050254
PUBCHEM-ZINC03703936