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ASINEX-ZINC00412158

 MMsINC code: MMs00129434
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(CC(=O)C)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C20H20N2OS/c1-4-15-8-9-18-17(11-15)20(24-12-14(3)23)22-19(21-18)16-7-5-6-13(2)10-16/h5-11H,4,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=62.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -7.95451  SlogP: 4.84869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220568  Sterimol/B1: 2.03238  Sterimol/B2: 3.48181  Sterimol/B3: 6.33569
  Sterimol/B4: 7.41314  Sterimol/L: 16.5351 
 
 Surface and Volume Properties
  Accessible surface: 622.645  Positive charged surface: 352.051  Negative charged surface: 257.619  Volume: 333.375
  Hydrophobic surface: 501.565  Hydrophilic surface: 121.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.