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PUBCHEM-ZINC03702915

 MMsINC code: MMs03049707
Type: Ionized
Formula: C16H20NO2S+
SMILES:   s1cccc1C1[NH2+]CCc2c1ccc(OC)c2OCC
InChI:   InChI=1/C16H19NO2S/c1-3-19-16-12-8-9-17-15(14-5-4-10-20-14)11(12)6-7-13(16)18-2/h4-7,10,15,17H,3,8-9H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.2874  SlogP: 2.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739097  Sterimol/B1: 3.43137  Sterimol/B2: 3.58256  Sterimol/B3: 3.71754
  Sterimol/B4: 7.33205  Sterimol/L: 14.7539 
 
 Surface and Volume Properties
  Accessible surface: 524.127  Positive charged surface: 375.335  Negative charged surface: 148.792  Volume: 289.375
  Hydrophobic surface: 458.92  Hydrophilic surface: 65.207
 
 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:


MMs03049706
PUBCHEM-ZINC03702915