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PUBCHEM-ZINC06095551

 MMsINC code: MMs03541632
Type: Ionized
Formula: C19H24NOS+
SMILES:   s1cccc1/C(=C/C(O)C[NH+]1CCCCC1)/c1ccccc1
InChI:   InChI=1/C19H23NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2/p+1/b18-14-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -3.87353  SlogP: 2.42679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08818  Sterimol/B1: 2.37155  Sterimol/B2: 3.35885  Sterimol/B3: 4.03733
  Sterimol/B4: 8.36029  Sterimol/L: 16.274 
 
 Surface and Volume Properties
  Accessible surface: 589.052  Positive charged surface: 386.045  Negative charged surface: 203.007  Volume: 324.875
  Hydrophobic surface: 536.27  Hydrophilic surface: 52.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03541631
PUBCHEM-ZINC06095551