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COMGENEX-ZINC06740026

 MMsINC code: MMs01198878
Type: Neutral
Formula: C18H16FN3O2S2
SMILES:   s1c(nnc1SCCCOc1ccccc1)NC(=O)c1ccccc1F
InChI:   InChI=1/C18H16FN3O2S2/c19-15-10-5-4-9-14(15)16(23)20-17-21-22-18(26-17)25-12-6-11-24-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=71.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -7.25769  SlogP: 4.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284832  Sterimol/B1: 2.37326  Sterimol/B2: 2.37847  Sterimol/B3: 2.91819
  Sterimol/B4: 6.77236  Sterimol/L: 23.271 
 
 Surface and Volume Properties
  Accessible surface: 661.707  Positive charged surface: 331.25  Negative charged surface: 330.457  Volume: 343.625
  Hydrophobic surface: 531.956  Hydrophilic surface: 129.751
 
 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.