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ENAMINE-ZINC04864787

 MMsINC code: MMs01559410
Type: Tautomer
Formula: C20H15N3S
SMILES:   s1cccc1C1=Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1
InChI:   InChI=1/C20H15N3S/c1-2-7-14(8-3-1)18-13-16(19-11-6-12-24-19)22-20-21-15-9-4-5-10-17(15)23(18)20/h1-12,18H,13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.427 g/mol  logS: -6.1292  SlogP: 5.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141895  Sterimol/B1: 2.63749  Sterimol/B2: 2.76657  Sterimol/B3: 5.26874
  Sterimol/B4: 8.36031  Sterimol/L: 15.455 
 
 Surface and Volume Properties
  Accessible surface: 556.012  Positive charged surface: 277.001  Negative charged surface: 279.011  Volume: 314.375
  Hydrophobic surface: 509.408  Hydrophilic surface: 46.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs01559409
ENAMINE-ZINC04864787