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ASINEX-ZINC00794808

 MMsINC code: MMs00166475
Type: Neutral
Formula: C17H12FNO2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)Cc1ccc(F)cc1
InChI:   InChI=1/C17H12FNO2S/c18-14-9-7-12(8-10-14)11-19-15-5-1-3-13-4-2-6-16(17(13)15)22(19,20)21/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.352 g/mol  logS: -5.41756  SlogP: 3.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131866  Sterimol/B1: 2.54996  Sterimol/B2: 3.43817  Sterimol/B3: 4.25862
  Sterimol/B4: 7.17129  Sterimol/L: 13.4101 
 
 Surface and Volume Properties
  Accessible surface: 489.444  Positive charged surface: 223.444  Negative charged surface: 254.929  Volume: 272
  Hydrophobic surface: 418.868  Hydrophilic surface: 70.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.