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IFLAB-ZINC00942376

 MMsINC code: MMs01981254
Type: Neutral
Formula: C17H13F2N3OS2
SMILES:   s1ccnc1NC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChI:   InChI=1/C17H13F2N3OS2/c18-16(19)25-12-7-5-11(6-8-12)21-14-4-2-1-3-13(14)15(23)22-17-20-9-10-24-17/h1-10,16,21H,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=101.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.439 g/mol  logS: -5.55183  SlogP: 5.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248048  Sterimol/B1: 2.78934  Sterimol/B2: 3.19331  Sterimol/B3: 5.86733
  Sterimol/B4: 10.2737  Sterimol/L: 13.0472 
 
 Surface and Volume Properties
  Accessible surface: 577.533  Positive charged surface: 295.53  Negative charged surface: 282.003  Volume: 315.625
  Hydrophobic surface: 393.952  Hydrophilic surface: 183.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.