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IBS-ZINC02281661

 MMsINC code: MMs01823015
Type: Neutral
Formula: C13H9FN2O4S
SMILES:   S1\C(=C/C(OC)=O)\C(=O)N=C1NC(=O)c1ccccc1F
InChI:   InChI=1/C13H9FN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-4-2-3-5-8(7)14/h2-6H,1H3,(H,15,16,18,19)/b9-6-

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Potential Energy
Epot(MMFF94)=50.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.289 g/mol  logS: -4.27589  SlogP: 1.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245922  Sterimol/B1: 2.37465  Sterimol/B2: 2.37534  Sterimol/B3: 3.08861
  Sterimol/B4: 6.32613  Sterimol/L: 18.0583 
 
 Surface and Volume Properties
  Accessible surface: 517.885  Positive charged surface: 279.677  Negative charged surface: 238.208  Volume: 251.25
  Hydrophobic surface: 330.33  Hydrophilic surface: 187.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.