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ASINEX-ZINC00196993

 MMsINC code: MMs00090414
Type: Neutral
Formula: C12H11FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc(N)cc(O)n1
InChI:   InChI=1/C12H11FN4O2S/c13-7-3-1-2-4-8(7)15-11(19)6-20-12-16-9(14)5-10(18)17-12/h1-5H,6H2,(H,15,19)(H3,14,16,17,18)

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Potential Energy
Epot(MMFF94)=28.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -4.18374  SlogP: 1.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109725  Sterimol/B1: 2.10588  Sterimol/B2: 2.47696  Sterimol/B3: 2.94899
  Sterimol/B4: 5.84337  Sterimol/L: 17.1921 
 
 Surface and Volume Properties
  Accessible surface: 508.675  Positive charged surface: 291.481  Negative charged surface: 217.194  Volume: 246.125
  Hydrophobic surface: 262.542  Hydrophilic surface: 246.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.