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PUBCHEM-ZINC03702914

 MMsINC code: MMs03049705
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4882 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: 0.142186  Sterimol/B1: 3.23322  Sterimol/B2: 3.40946  Sterimol/B3: 5.00612
  Sterimol/B4: 7.29269  Sterimol/L: 13.6491 
 
 Surface and Volume Properties
  Accessible surface: 533.216  Positive charged surface: 381.645  Negative charged surface: 151.572  Volume: 287.25
  Hydrophobic surface: 469.666  Hydrophilic surface: 63.55
 
 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:


MMs03049704
PUBCHEM-ZINC03702914