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CHEMDIV-ZINC03020835

 MMsINC code: MMs00902819
Type: Neutral
Formula: C21H24F2N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1
InChI:   InChI=1/C21H24F2N2O3S/c1-14-9-15(2)13-25(12-14)29(27,28)18-7-8-20(23)19(10-18)21(26)24-11-16-3-5-17(22)6-4-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.496 g/mol  logS: -4.96012  SlogP: 3.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137036  Sterimol/B1: 2.56287  Sterimol/B2: 5.6701  Sterimol/B3: 5.98334
  Sterimol/B4: 5.99458  Sterimol/L: 14.8218 
 
 Surface and Volume Properties
  Accessible surface: 631.649  Positive charged surface: 366.717  Negative charged surface: 264.932  Volume: 375.75
  Hydrophobic surface: 502.246  Hydrophilic surface: 129.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.