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ASINEX-ZINC01327796

 MMsINC code: MMs00235941
Type: Neutral
Formula: C21H16N4S2
SMILES:   s1c2c(ncnc2SCc2cccnc2)c2cc3c(nc12)cc(cc3C)C
InChI:   InChI=1/C21H16N4S2/c1-12-6-13(2)15-8-16-18-19(27-20(16)25-17(15)7-12)21(24-11-23-18)26-10-14-4-3-5-22-9-14/h3-9,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -7.74695  SlogP: 5.96324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181773  Sterimol/B1: 2.40898  Sterimol/B2: 3.50731  Sterimol/B3: 3.73019
  Sterimol/B4: 7.55807  Sterimol/L: 20.6666 
 
 Surface and Volume Properties
  Accessible surface: 643.176  Positive charged surface: 392.709  Negative charged surface: 239.838  Volume: 355.75
  Hydrophobic surface: 500.378  Hydrophilic surface: 142.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.