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IFLAB-ZINC04571026

 MMsINC code: MMs02060974
Type: Neutral
Formula: C17H18FN5O3S
SMILES:   S(CC(=O)Nc1cc(F)c(cc1)C)c1nc2c(n1C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H18FN5O3S/c1-9-5-6-10(7-11(9)18)19-12(24)8-27-16-20-13-14(21(16)2)22(3)17(26)23(4)15(13)25/h5-7H,8H2,1-4H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=77.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.76335  SlogP: 2.59942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120408  Sterimol/B1: 2.62433  Sterimol/B2: 2.9667  Sterimol/B3: 4.50059
  Sterimol/B4: 5.36327  Sterimol/L: 19.8145 
 
 Surface and Volume Properties
  Accessible surface: 632.658  Positive charged surface: 421.215  Negative charged surface: 211.443  Volume: 339.5
  Hydrophobic surface: 467.662  Hydrophilic surface: 164.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.