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ENAMINE-ZINC02659341

 MMsINC code: MMs01281121
Type: Neutral
Formula: C20H16N4OS
SMILES:   s1cc(nc1-c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C20H16N4OS/c1-14-13-26-20(22-14)17-12-21-24(16-10-6-3-7-11-16)18(17)23-19(25)15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=128.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -5.68872  SlogP: 4.55652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612615  Sterimol/B1: 3.18901  Sterimol/B2: 3.50037  Sterimol/B3: 5.34719
  Sterimol/B4: 7.47886  Sterimol/L: 15.5326 
 
 Surface and Volume Properties
  Accessible surface: 591.982  Positive charged surface: 331.73  Negative charged surface: 260.252  Volume: 336.75
  Hydrophobic surface: 542.027  Hydrophilic surface: 49.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.