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IBS-ZINC06669384

 MMsINC code: MMs01964719
Type: Neutral
Formula: C13H10FN5O2S
SMILES:   S(=O)(=O)(Nc1cc(-n2nnnc2)ccc1)c1ccc(F)cc1
InChI:   InChI=1/C13H10FN5O2S/c14-10-4-6-13(7-5-10)22(20,21)16-11-2-1-3-12(8-11)19-9-15-17-18-19/h1-9,16H

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Potential Energy
Epot(MMFF94)=51.9059 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: 0.223245  Sterimol/B1: 2.7439  Sterimol/B2: 2.92314  Sterimol/B3: 5.12781
  Sterimol/B4: 6.59423  Sterimol/L: 12.6002 
 
 Surface and Volume Properties
  Accessible surface: 492.367  Positive charged surface: 203.66  Negative charged surface: 255.613  Volume: 261.125
  Hydrophobic surface: 363.958  Hydrophilic surface: 128.409
 
 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.