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IFLAB-ZINC04358669

 MMsINC code: MMs02047205
Type: Neutral
Formula: C21H21FN2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1c(OC)cccc1OC)-c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O3S/c1-13-18(28-21(24-13)14-7-9-15(22)10-8-14)11-12-23-20(25)19-16(26-2)5-4-6-17(19)27-3/h4-10H,11-12H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=101.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.474 g/mol  logS: -5.77772  SlogP: 4.24729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205141  Sterimol/B1: 2.7038  Sterimol/B2: 2.83643  Sterimol/B3: 4.27102
  Sterimol/B4: 8.98734  Sterimol/L: 20.5052 
 
 Surface and Volume Properties
  Accessible surface: 696.329  Positive charged surface: 444.418  Negative charged surface: 251.911  Volume: 371.125
  Hydrophobic surface: 629.25  Hydrophilic surface: 67.079
 
 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.