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CHEMDIV-ZINC06819092

 MMsINC code: MMs01042601
Type: Neutral
Formula: C17H20FN3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(n(c1)C)C(=O)Nc1ccc(F)cc1C
InChI:   InChI=1/C17H20FN3O4S/c1-12-9-13(18)3-4-15(12)19-17(22)16-10-14(11-20(16)2)26(23,24)21-5-7-25-8-6-21/h3-4,9-11H,5-8H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=93.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -2.50551  SlogP: 2.10502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355276  Sterimol/B1: 2.9315  Sterimol/B2: 3.3627  Sterimol/B3: 4.08808
  Sterimol/B4: 6.78256  Sterimol/L: 17.5812 
 
 Surface and Volume Properties
  Accessible surface: 597.842  Positive charged surface: 376.692  Negative charged surface: 221.149  Volume: 329.375
  Hydrophobic surface: 481.974  Hydrophilic surface: 115.868
 
 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.