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MAYBRIDGE-ZINC00130128

 MMsINC code: MMs02137095
Type: Neutral
Formula: C17H13FN2O3S
SMILES:   s1c2c(nc1CNC(=O)c1cc(F)cc3c1OCOC3)cccc2
InChI:   InChI=1/C17H13FN2O3S/c18-11-5-10-8-22-9-23-16(10)12(6-11)17(21)19-7-15-20-13-3-1-2-4-14(13)24-15/h1-6H,7-9H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=61.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.366 g/mol  logS: -4.13174  SlogP: 3.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398888  Sterimol/B1: 2.93855  Sterimol/B2: 4.69239  Sterimol/B3: 4.81895
  Sterimol/B4: 5.02462  Sterimol/L: 17.2892 
 
 Surface and Volume Properties
  Accessible surface: 571.053  Positive charged surface: 326.958  Negative charged surface: 244.095  Volume: 293.5
  Hydrophobic surface: 450.433  Hydrophilic surface: 120.62
 
 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.