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ASINEX-ZINC04849322

 MMsINC code: MMs00379712
Type: Neutral
Formula: C21H22N2OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc2c(cc1CC)cc(cc2)C
InChI:   InChI=1/C21H22N2OS/c1-4-16-12-17-11-14(2)9-10-19(17)23-21(16)25-13-20(24)22-18-8-6-5-7-15(18)3/h5-12H,4,13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -6.61259  SlogP: 5.14481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174215  Sterimol/B1: 2.27681  Sterimol/B2: 2.53931  Sterimol/B3: 3.41468
  Sterimol/B4: 9.28559  Sterimol/L: 19.0825 
 
 Surface and Volume Properties
  Accessible surface: 652.542  Positive charged surface: 392.356  Negative charged surface: 253.943  Volume: 349.75
  Hydrophobic surface: 556.784  Hydrophilic surface: 95.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.