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IBS-ZINC00550712

 MMsINC code: MMs01753988
Type: Neutral
Formula: C13H9FN4OS2
SMILES:   s1c(nnc1NC(=O)Nc1ccc(F)cc1)-c1sccc1
InChI:   InChI=1/C13H9FN4OS2/c14-8-3-5-9(6-4-8)15-12(19)16-13-18-17-11(21-13)10-2-1-7-20-10/h1-7H,(H2,15,16,18,19)

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Potential Energy
Epot(MMFF94)=48.2203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -5.79345  SlogP: 4.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861227  Sterimol/B1: 2.47526  Sterimol/B2: 2.91182  Sterimol/B3: 3.21346
  Sterimol/B4: 4.97702  Sterimol/L: 18.4331 
 
 Surface and Volume Properties
  Accessible surface: 519.67  Positive charged surface: 229.466  Negative charged surface: 290.204  Volume: 262.875
  Hydrophobic surface: 402.767  Hydrophilic surface: 116.903
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.