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IBS-ZINC05483585

 MMsINC code: MMs01952527
Type: Neutral
Formula: C13H10FN5O2S
SMILES:   S(=O)(=O)(Nc1cc(-n2nnnc2)ccc1)c1ccccc1F
InChI:   InChI=1/C13H10FN5O2S/c14-12-6-1-2-7-13(12)22(20,21)16-10-4-3-5-11(8-10)19-9-15-17-18-19/h1-9,16H

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Potential Energy
Epot(MMFF94)=52.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -3.01015  SlogP: 1.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186843  Sterimol/B1: 2.46379  Sterimol/B2: 3.05448  Sterimol/B3: 4.5546
  Sterimol/B4: 6.73279  Sterimol/L: 13.2463 
 
 Surface and Volume Properties
  Accessible surface: 485.73  Positive charged surface: 213.284  Negative charged surface: 238.748  Volume: 256.5
  Hydrophobic surface: 355.293  Hydrophilic surface: 130.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.