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IBS-ZINC02315992

 MMsINC code: MMs01830640
Type: Neutral
Formula: C20H16ClN3OS2
SMILES:   Clc1ccccc1CCNC(=O)c1sc2nc(ccc2c1N)-c1sccc1
InChI:   InChI=1/C20H16ClN3OS2/c21-14-5-2-1-4-12(14)9-10-23-19(25)18-17(22)13-7-8-15(24-20(13)27-18)16-6-3-11-26-16/h1-8,11H,9-10,22H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=75.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.953 g/mol  logS: -6.99299  SlogP: 5.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229287  Sterimol/B1: 2.41773  Sterimol/B2: 4.28099  Sterimol/B3: 5.87322
  Sterimol/B4: 5.93076  Sterimol/L: 22.1031 
 
 Surface and Volume Properties
  Accessible surface: 664.334  Positive charged surface: 301.198  Negative charged surface: 356.92  Volume: 363.25
  Hydrophobic surface: 556.73  Hydrophilic surface: 107.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.