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IFLAB-ZINC04569347

 MMsINC code: MMs02059720
Type: Neutral
Formula: C19H20F2N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)c(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H20F2N2O3S/c1-13-4-7-16(8-5-13)27(25,26)23-10-2-3-15(23)12-22-19(24)14-6-9-17(20)18(21)11-14/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.442 g/mol  logS: -4.85517  SlogP: 2.85632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104623  Sterimol/B1: 2.99507  Sterimol/B2: 4.35873  Sterimol/B3: 4.50289
  Sterimol/B4: 5.44225  Sterimol/L: 18.2445 
 
 Surface and Volume Properties
  Accessible surface: 612.422  Positive charged surface: 326.968  Negative charged surface: 285.454  Volume: 345.375
  Hydrophobic surface: 532.325  Hydrophilic surface: 80.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.