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ENAMINE-ZINC04154941

 MMsINC code: MMs01531863
Type: Neutral
Formula: C19H16N2S
SMILES:   s1cccc1C1=NN(C(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N2S/c1-3-8-15(9-4-1)18-14-17(19-12-7-13-22-19)20-21(18)16-10-5-2-6-11-16/h1-13,18H,14H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -4.98662  SlogP: 5.1993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120262  Sterimol/B1: 2.33299  Sterimol/B2: 3.16438  Sterimol/B3: 4.89543
  Sterimol/B4: 9.26862  Sterimol/L: 14.3759 
 
 Surface and Volume Properties
  Accessible surface: 550.431  Positive charged surface: 281.424  Negative charged surface: 269.007  Volume: 302.75
  Hydrophobic surface: 539.188  Hydrophilic surface: 11.243
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.