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ASINEX-ZINC02178126

 MMsINC code: MMs00264486
Type: Ionized
Formula: C16H20NO2S+
SMILES:   s1cccc1C[NH2+]Cc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C16H19NO2S/c1-3-8-19-15-7-6-13(10-16(15)18-2)11-17-12-14-5-4-9-20-14/h3-7,9-10,17H,1,8,11-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.27255  SlogP: 3.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838696  Sterimol/B1: 2.21891  Sterimol/B2: 4.09705  Sterimol/B3: 4.24012
  Sterimol/B4: 7.27855  Sterimol/L: 17.9179 
 
 Surface and Volume Properties
  Accessible surface: 596.062  Positive charged surface: 387.586  Negative charged surface: 208.476  Volume: 297.25
  Hydrophobic surface: 496.878  Hydrophilic surface: 99.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00264485
ASINEX-ZINC02178126