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ASINEX-ZINC01744398

 MMsINC code: MMs00256070
Type: Neutral
Formula: C20H11N7OS
SMILES:   s1c2c(nc1-c1c3nc(C#N)c(nc3n(Cc3occc3)c1N)C#N)cccc2
InChI:   InChI=1/C20H11N7OS/c21-8-13-14(9-22)25-19-17(24-13)16(18(23)27(19)10-11-4-3-7-28-11)20-26-12-5-1-2-6-15(12)29-20/h1-7H,10,23H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.422 g/mol  logS: -6.66101  SlogP: 3.94127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641507  Sterimol/B1: 3.32552  Sterimol/B2: 4.1179  Sterimol/B3: 5.17897
  Sterimol/B4: 7.57484  Sterimol/L: 16.1395 
 
 Surface and Volume Properties
  Accessible surface: 641.687  Positive charged surface: 310.796  Negative charged surface: 330.891  Volume: 349.875
  Hydrophobic surface: 382.338  Hydrophilic surface: 259.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.