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CHEMBRIDGE-ZINC04723825

 MMsINC code: MMs00779882
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1cccc1CNc1nc(nn1C(=O)c1ccccc1)NCc1sccc1
InChI:   InChI=1/C19H17N5OS2/c25-17(14-6-2-1-3-7-14)24-19(21-13-16-9-5-11-27-16)22-18(23-24)20-12-15-8-4-10-26-15/h1-11H,12-13H2,(H2,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -5.97814  SlogP: 4.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362192  Sterimol/B1: 2.49168  Sterimol/B2: 3.26761  Sterimol/B3: 3.93869
  Sterimol/B4: 10.7295  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 679.494  Positive charged surface: 340.746  Negative charged surface: 338.748  Volume: 358
  Hydrophobic surface: 571.685  Hydrophilic surface: 107.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.