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ASINEX-ZINC04130350

 MMsINC code: MMs00307570
Type: Neutral
Formula: C19H16ClN3OS
SMILES:   Clc1cc2c(nc(nc2SCC(=O)NCC=C)-c2ccccc2)cc1
InChI:   InChI=1/C19H16ClN3OS/c1-2-10-21-17(24)12-25-19-15-11-14(20)8-9-16(15)22-18(23-19)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=54.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.876 g/mol  logS: -7.55583  SlogP: 4.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112451  Sterimol/B1: 2.24695  Sterimol/B2: 3.24842  Sterimol/B3: 7.19711
  Sterimol/B4: 8.10603  Sterimol/L: 16.7162 
 
 Surface and Volume Properties
  Accessible surface: 634.74  Positive charged surface: 313.046  Negative charged surface: 311.836  Volume: 340.375
  Hydrophobic surface: 465.961  Hydrophilic surface: 168.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.