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ASINEX-ZINC05007325

 MMsINC code: MMs00434665
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1cc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)c(OC)cc1
InChI:   InChI=1/C20H16ClN3O3S/c1-26-15-5-3-12-7-13(10-22)20(24-16(12)9-15)28-11-19(25)23-17-8-14(21)4-6-18(17)27-2/h3-9H,11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=105.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.48849  SlogP: 4.50788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166521  Sterimol/B1: 2.55149  Sterimol/B2: 2.84579  Sterimol/B3: 3.7311
  Sterimol/B4: 10.461  Sterimol/L: 18.3753 
 
 Surface and Volume Properties
  Accessible surface: 684.046  Positive charged surface: 398.638  Negative charged surface: 279.445  Volume: 366.375
  Hydrophobic surface: 508.427  Hydrophilic surface: 175.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.