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CHEMBLOCK-ZINC00462876

 MMsINC code: MMs00504727
Type: Neutral
Formula: C18H19FN2O2S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)NCCc1ccccc1F
InChI:   InChI=1/C18H19FN2O2S/c1-2-23-17(22)14-7-9-15(10-8-14)21-18(24)20-12-11-13-5-3-4-6-16(13)19/h3-10H,2,11-12H2,1H3,(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=90.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.426 g/mol  logS: -5.47812  SlogP: 3.53147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283802  Sterimol/B1: 3.08288  Sterimol/B2: 3.70435  Sterimol/B3: 4.05968
  Sterimol/B4: 4.26769  Sterimol/L: 21.4998 
 
 Surface and Volume Properties
  Accessible surface: 634.98  Positive charged surface: 375.589  Negative charged surface: 259.391  Volume: 324.625
  Hydrophobic surface: 482.721  Hydrophilic surface: 152.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.