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ENAMINE-ZINC06558923

 MMsINC code: MMs01673750
Type: Ionized
Formula: C14H18NOS+
SMILES:   s1cccc1C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C14H17NOS/c1-16-13-6-4-12(5-7-13)8-9-15-11-14-3-2-10-17-14/h2-7,10,15H,8-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.78741  SlogP: 2.32917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03464  Sterimol/B1: 2.53107  Sterimol/B2: 3.40472  Sterimol/B3: 3.81097
  Sterimol/B4: 4.4834  Sterimol/L: 18.0258 
 
 Surface and Volume Properties
  Accessible surface: 522.248  Positive charged surface: 339.567  Negative charged surface: 182.681  Volume: 257
  Hydrophobic surface: 481.47  Hydrophilic surface: 40.778
 
 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:


MMs01673749
ENAMINE-ZINC06558923