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IBS-ZINC02408466

 MMsINC code: MMs01854377
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H21N3OS/c1-4-16-7-5-6-8-19(16)23-21(26)20-13-18-15(3)24-25(22(18)27-20)17-11-9-14(2)10-12-17/h5-13H,4H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=115.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -7.38963  SlogP: 5.51851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266982  Sterimol/B1: 2.48308  Sterimol/B2: 2.94723  Sterimol/B3: 3.34686
  Sterimol/B4: 9.99126  Sterimol/L: 18.2305 
 
 Surface and Volume Properties
  Accessible surface: 659.74  Positive charged surface: 358.203  Negative charged surface: 295.575  Volume: 366.875
  Hydrophobic surface: 597.109  Hydrophilic surface: 62.631
 
 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.