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NCID-ZINC06017878

 MMsINC code: MMs02517265
Type: Tautomer
Formula: C14H15NS
SMILES:   s1cccc1C1N(CCc2c1cccc2)C
InChI:   InChI=1/C14H15NS/c1-15-9-8-11-5-2-3-6-12(11)14(15)13-7-4-10-16-13/h2-7,10,14H,8-9H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -3.01477  SlogP: 3.42087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133829  Sterimol/B1: 2.43059  Sterimol/B2: 3.13905  Sterimol/B3: 4.02694
  Sterimol/B4: 7.95369  Sterimol/L: 11.4272 
 
 Surface and Volume Properties
  Accessible surface: 432.423  Positive charged surface: 272.942  Negative charged surface: 159.481  Volume: 231.125
  Hydrophobic surface: 431.765  Hydrophilic surface: 0.65800000000002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02517264
NCID-ZINC06017878