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ASINEX-ZINC00818849

 MMsINC code: MMs00180122
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1nc(cc(n1)C)C)Cc1cc(ccc1)C
InChI:   InChI=1/C19H20N4OS2/c1-12-5-4-6-15(7-12)9-16-10-20-18(26-16)23-17(24)11-25-19-21-13(2)8-14(3)22-19/h4-8,10H,9,11H2,1-3H3,(H,20,23,24)

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Potential Energy
Epot(MMFF94)=53.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.43523  SlogP: 4.17993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432841  Sterimol/B1: 2.48058  Sterimol/B2: 2.96059  Sterimol/B3: 5.31307
  Sterimol/B4: 6.67685  Sterimol/L: 20.6676 
 
 Surface and Volume Properties
  Accessible surface: 689.56  Positive charged surface: 422.672  Negative charged surface: 266.888  Volume: 360.5
  Hydrophobic surface: 559.698  Hydrophilic surface: 129.862
 
 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.