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IBS-ZINC00546312

 MMsINC code: MMs01752585
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1c(ccc1C(=O)N(C)c1ccccc1)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C20H17N3OS/c1-22(14-8-4-3-5-9-14)20(24)18-13-12-17(25-18)19-21-15-10-6-7-11-16(15)23(19)2/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=149.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -6.02372  SlogP: 4.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990513  Sterimol/B1: 2.38741  Sterimol/B2: 2.56868  Sterimol/B3: 3.1572
  Sterimol/B4: 6.67768  Sterimol/L: 19.6496 
 
 Surface and Volume Properties
  Accessible surface: 587.133  Positive charged surface: 346.972  Negative charged surface: 240.162  Volume: 329.75
  Hydrophobic surface: 538.723  Hydrophilic surface: 48.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.