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ASINEX-ZINC01337217

 MMsINC code: MMs00238854
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccccc1NC(=O)N1CCN(CC1)c1scc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C20H18ClFN4OS/c21-16-3-1-2-4-17(16)23-19(27)25-9-11-26(12-10-25)20-24-18(13-28-20)14-5-7-15(22)8-6-14/h1-8,13H,9-12H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=131.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.08861  SlogP: 4.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032934  Sterimol/B1: 2.097  Sterimol/B2: 4.50287  Sterimol/B3: 4.8175
  Sterimol/B4: 5.69305  Sterimol/L: 20.4552 
 
 Surface and Volume Properties
  Accessible surface: 653.789  Positive charged surface: 343.718  Negative charged surface: 310.071  Volume: 363.875
  Hydrophobic surface: 600.758  Hydrophilic surface: 53.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.