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ENAMINE-ZINC03276797

 MMsINC code: MMs01345603
Type: Tautomer
Formula: C17H16N6S2
SMILES:   s1c(nnc1SCc1nc2n(c1)C=CC=N2)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H16N6S2/c1-11-4-5-14(12(2)8-11)20-16-21-22-17(25-16)24-10-13-9-23-7-3-6-18-15(23)19-13/h3-9H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.489 g/mol  logS: -6.79998  SlogP: 4.84034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180117  Sterimol/B1: 2.34501  Sterimol/B2: 3.35533  Sterimol/B3: 3.72732
  Sterimol/B4: 7.2035  Sterimol/L: 20.7761 
 
 Surface and Volume Properties
  Accessible surface: 635.194  Positive charged surface: 346.661  Negative charged surface: 288.533  Volume: 332.375
  Hydrophobic surface: 451.469  Hydrophilic surface: 183.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01345602
ENAMINE-ZINC03276797