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PUBCHEM-ZINC03703049

 MMsINC code: MMs03049829
Type: Ionized
Formula: C16H20NO2S+
SMILES:   s1ccc(C)c1C1[NH2+]CCc2c1ccc(OC)c2OC
InChI:   InChI=1/C16H19NO2S/c1-10-7-9-20-16(10)14-11-4-5-13(18-2)15(19-3)12(11)6-8-17-14/h4-5,7,9,14,17H,6,8H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.12066  SlogP: 2.37809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119649  Sterimol/B1: 2.03098  Sterimol/B2: 4.08555  Sterimol/B3: 6.14309
  Sterimol/B4: 6.34407  Sterimol/L: 13.4661 
 
 Surface and Volume Properties
  Accessible surface: 519.937  Positive charged surface: 383.706  Negative charged surface: 136.231  Volume: 286.75
  Hydrophobic surface: 476.28  Hydrophilic surface: 43.657
 
 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:


MMs03049828
PUBCHEM-ZINC03703049