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PUBCHEM-ZINC00005472

 MMsINC code: MMs02626075
Type: Neutral
Formula: C8H10FN3O3S
SMILES:   S1CC(OC1CO)N1C=C(F)C(=NC1=O)N
InChI:   InChI=1/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=48.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -1.73934  SlogP: 0.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934456  Sterimol/B1: 2.45257  Sterimol/B2: 2.94092  Sterimol/B3: 4.35741
  Sterimol/B4: 5.25832  Sterimol/L: 12.6796 
 
 Surface and Volume Properties
  Accessible surface: 402.762  Positive charged surface: 263.054  Negative charged surface: 139.708  Volume: 196.125
  Hydrophobic surface: 199.101  Hydrophilic surface: 203.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.