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ASINEX-ZINC00559877

 MMsINC code: MMs00139597
Type: Neutral
Formula: C16H16N2S
SMILES:   S(Cc1cc(ccc1)C)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N2S/c1-12-5-4-6-13(9-12)10-19-11-16-17-14-7-2-3-8-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -4.84366  SlogP: 4.83752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067772  Sterimol/B1: 2.28593  Sterimol/B2: 2.84694  Sterimol/B3: 4.37564
  Sterimol/B4: 6.20997  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 535.035  Positive charged surface: 316.627  Negative charged surface: 218.408  Volume: 269.375
  Hydrophobic surface: 451.271  Hydrophilic surface: 83.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00139598
ASINEX-ZINC00559877