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ASINEX-ZINC00792099

 MMsINC code: MMs00165167
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2nc(C)c(C)c(c2c(N)c1C(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C19H19N3O2S/c1-9-10(2)15-16(20)17(25-19(15)21-11(9)3)18(24)22-14-7-5-13(6-8-14)12(4)23/h5-8H,20H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=116.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.49551  SlogP: 4.25866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144263  Sterimol/B1: 2.52387  Sterimol/B2: 3.06313  Sterimol/B3: 3.6347
  Sterimol/B4: 5.17855  Sterimol/L: 19.2328 
 
 Surface and Volume Properties
  Accessible surface: 597.981  Positive charged surface: 334.659  Negative charged surface: 257.5  Volume: 329.875
  Hydrophobic surface: 468.261  Hydrophilic surface: 129.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.