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ASINEX-ZINC04942828

 MMsINC code: MMs00407151
Type: Ionized
Formula: C16H20NO2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]C1CC1
InChI:   InChI=1/C16H19NO2S/c1-18-16-9-12(10-17-13-5-6-13)4-7-15(16)19-11-14-3-2-8-20-14/h2-4,7-9,13,17H,5-6,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.3287  SlogP: 3.0943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526284  Sterimol/B1: 2.30606  Sterimol/B2: 2.89781  Sterimol/B3: 4.34451
  Sterimol/B4: 7.34276  Sterimol/L: 17.7514 
 
 Surface and Volume Properties
  Accessible surface: 581.765  Positive charged surface: 386.053  Negative charged surface: 195.713  Volume: 292.375
  Hydrophobic surface: 497.528  Hydrophilic surface: 84.237
 
 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:


MMs00407150
ASINEX-ZINC04942828