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CHEMBRIDGE-ZINC04987336

 MMsINC code: MMs00820328
Type: Ionized
Formula: C14H18NOS+
SMILES:   s1cccc1C[NH+](Cc1ccccc1)CCO
InChI:   InChI=1/C14H17NOS/c16-9-8-15(12-14-7-4-10-17-14)11-13-5-2-1-3-6-13/h1-7,10,16H,8-9,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.60397  SlogP: 1.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245981  Sterimol/B1: 2.72348  Sterimol/B2: 3.58785  Sterimol/B3: 4.48051
  Sterimol/B4: 6.6485  Sterimol/L: 12.6313 
 
 Surface and Volume Properties
  Accessible surface: 477.046  Positive charged surface: 299.034  Negative charged surface: 178.013  Volume: 255.875
  Hydrophobic surface: 430.038  Hydrophilic surface: 47.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00820327
CHEMBRIDGE-ZINC04987336