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IBS-ZINC00531710

 MMsINC code: MMs01748005
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC=C)-c1occc1
InChI:   InChI=1/C17H14FN3O2S/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -6.6441  SlogP: 4.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163059  Sterimol/B1: 2.097  Sterimol/B2: 2.38776  Sterimol/B3: 3.524
  Sterimol/B4: 8.37333  Sterimol/L: 18.4787 
 
 Surface and Volume Properties
  Accessible surface: 591.54  Positive charged surface: 289.746  Negative charged surface: 301.794  Volume: 309.5
  Hydrophobic surface: 440.223  Hydrophilic surface: 151.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.