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IBS-ZINC02377607

 MMsINC code: MMs01847476
Type: Neutral
Formula: C22H18N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C22H18N2OS/c25-21(15-10-16-6-2-1-3-7-16)23-18-13-11-17(12-14-18)22-24-19-8-4-5-9-20(19)26-22/h1-9,11-14H,10,15H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=82.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.465 g/mol  logS: -6.66903  SlogP: 5.53457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162173  Sterimol/B1: 3.13439  Sterimol/B2: 3.54024  Sterimol/B3: 3.96882
  Sterimol/B4: 4.9034  Sterimol/L: 22.6376 
 
 Surface and Volume Properties
  Accessible surface: 656.745  Positive charged surface: 359.841  Negative charged surface: 296.904  Volume: 347.25
  Hydrophobic surface: 587.193  Hydrophilic surface: 69.552
 
 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.