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ASINEX-ZINC01324374

 MMsINC code: MMs00234627
Type: Neutral
Formula: C21H16ClFN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1n(c2c(scc2)c1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H16ClFN2OS/c22-16-5-1-14(2-6-16)12-24-21(26)19-11-20-18(9-10-27-20)25(19)13-15-3-7-17(23)8-4-15/h1-11H,12-13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=49.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.889 g/mol  logS: -6.05546  SlogP: 6.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825282  Sterimol/B1: 3.00579  Sterimol/B2: 4.58708  Sterimol/B3: 4.65254
  Sterimol/B4: 7.3644  Sterimol/L: 17.4334 
 
 Surface and Volume Properties
  Accessible surface: 643.495  Positive charged surface: 278.7  Negative charged surface: 364.795  Volume: 356
  Hydrophobic surface: 597.797  Hydrophilic surface: 45.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.