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ASINEX-ZINC04488361

 MMsINC code: MMs00342023
Type: Neutral
Formula: C15H12FN3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(F)ccc3)c2cc1C
InChI:   InChI=1/C15H12FN3OS2/c1-9-5-12-14(17-8-18-15(12)22-9)21-7-13(20)19-11-4-2-3-10(16)6-11/h2-6,8H,7H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=63.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.411 g/mol  logS: -6.49013  SlogP: 3.86962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136273  Sterimol/B1: 2.28502  Sterimol/B2: 2.53857  Sterimol/B3: 2.98818
  Sterimol/B4: 7.91992  Sterimol/L: 17.6172 
 
 Surface and Volume Properties
  Accessible surface: 553.174  Positive charged surface: 295.865  Negative charged surface: 251.716  Volume: 283.75
  Hydrophobic surface: 411.946  Hydrophilic surface: 141.228
 
 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.