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ASINEX-ZINC01342509

 MMsINC code: MMs00240402
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nc(nc2c1cccc2)C(C)(C)C)C
InChI:   InChI=1/C19H22N4OS2/c1-11-12(2)26-18(20-11)22-15(24)10-25-16-13-8-6-7-9-14(13)21-17(23-16)19(3,4)5/h6-9H,10H2,1-5H3,(H,20,22,24)

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Potential Energy
Epot(MMFF94)=67.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -6.15926  SlogP: 4.73144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220032  Sterimol/B1: 3.6234  Sterimol/B2: 3.62518  Sterimol/B3: 5.01156
  Sterimol/B4: 7.21833  Sterimol/L: 18.1354 
 
 Surface and Volume Properties
  Accessible surface: 662.183  Positive charged surface: 391.669  Negative charged surface: 265.229  Volume: 367.125
  Hydrophobic surface: 504.698  Hydrophilic surface: 157.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.