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ASINEX-ZINC00795757

 MMsINC code: MMs00167288
Type: Neutral
Formula: C13H8FN3O2S
SMILES:   s1c(nnc1NC(=O)c1occc1)-c1ccc(F)cc1
InChI:   InChI=1/C13H8FN3O2S/c14-9-5-3-8(4-6-9)12-16-17-13(20-12)15-11(18)10-2-1-7-19-10/h1-7H,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=47.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.29 g/mol  logS: -6.02529  SlogP: 3.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.38583e-07  Sterimol/B1: 2.17715  Sterimol/B2: 2.19285  Sterimol/B3: 3.44127
  Sterimol/B4: 3.91345  Sterimol/L: 17.9755 
 
 Surface and Volume Properties
  Accessible surface: 490.818  Positive charged surface: 213.143  Negative charged surface: 277.675  Volume: 244.25
  Hydrophobic surface: 379.407  Hydrophilic surface: 111.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.