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PUBCHEM-ZINC06136057

 MMsINC code: MMs03556402
Type: Neutral
Formula: C20H16N6OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(Cc2ccccc2)/C/1=N\c1[nH]nc
n1
InChI:   InChI=1/C20H16N6OS2/c1-25-14-9-5-6-10-15(14)28-18(25)16-17(27)26(11-13-7-3-2-4-8-13)20(29-16)23-19-21-12-22-24-19/h2-10,12H,11H2,1H3,(H,21,22,24)/b18-16-,23-20-

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Potential Energy
Epot(MMFF94)=118.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.521 g/mol  logS: -6.52133  SlogP: 4.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822217  Sterimol/B1: 2.20035  Sterimol/B2: 5.06102  Sterimol/B3: 5.41468
  Sterimol/B4: 8.37065  Sterimol/L: 16.2796 
 
 Surface and Volume Properties
  Accessible surface: 641.08  Positive charged surface: 391.324  Negative charged surface: 249.756  Volume: 368.375
  Hydrophobic surface: 428.177  Hydrophilic surface: 212.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.