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IFLAB-ZINC04496719

 MMsINC code: MMs02054639
Type: Neutral
Formula: C21H15FN2O2S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CSc3ccc(F)cc3)cc1O)cccc2
InChI:   InChI=1/C21H15FN2O2S2/c22-13-5-8-15(9-6-13)27-12-20(26)23-14-7-10-16(18(25)11-14)21-24-17-3-1-2-4-19(17)28-21/h1-11,25H,12H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=106.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -7.70651  SlogP: 5.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616531  Sterimol/B1: 2.37304  Sterimol/B2: 3.00677  Sterimol/B3: 3.67993
  Sterimol/B4: 4.62486  Sterimol/L: 23.1097 
 
 Surface and Volume Properties
  Accessible surface: 665.613  Positive charged surface: 340.283  Negative charged surface: 325.33  Volume: 358.5
  Hydrophobic surface: 528.446  Hydrophilic surface: 137.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.