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ASINEX-ZINC04897442

 MMsINC code: MMs00398129
Type: Ionized
Formula: C16H22NOS+
SMILES:   s1cccc1COc1ccc(cc1)C[NH2+]C(C)(C)C
InChI:   InChI=1/C16H21NOS/c1-16(2,3)17-11-13-6-8-14(9-7-13)18-12-15-5-4-10-19-15/h4-10,17H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -3.70757  SlogP: 3.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551274  Sterimol/B1: 2.48751  Sterimol/B2: 2.57721  Sterimol/B3: 4.68056
  Sterimol/B4: 4.86183  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 563.931  Positive charged surface: 339.614  Negative charged surface: 224.317  Volume: 294.125
  Hydrophobic surface: 489.515  Hydrophilic surface: 74.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00398128
ASINEX-ZINC04897442