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ASINEX-ZINC01324346

 MMsINC code: MMs00234602
Type: Neutral
Formula: C21H16ClFN2OS
SMILES:   Clc1cc(NC(=O)c2n(c3c(scc3)c2)Cc2ccc(F)cc2)c(cc1)C
InChI:   InChI=1/C21H16ClFN2OS/c1-13-2-5-15(22)10-17(13)24-21(26)19-11-20-18(8-9-27-20)25(19)12-14-3-6-16(23)7-4-14/h2-11H,12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=76.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.889 g/mol  logS: -6.27189  SlogP: 6.37072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568156  Sterimol/B1: 2.91319  Sterimol/B2: 4.2336  Sterimol/B3: 4.37648
  Sterimol/B4: 7.87313  Sterimol/L: 14.7847 
 
 Surface and Volume Properties
  Accessible surface: 617.461  Positive charged surface: 257.086  Negative charged surface: 360.375  Volume: 355.625
  Hydrophobic surface: 582.193  Hydrophilic surface: 35.268
 
 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.