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ENAMINE-ZINC03314819

 MMsINC code: MMs01366226
Type: Neutral
Formula: C23H25FN2O4S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1ccc(cc1)C(CC)C)c1ccccc1F
InChI:   InChI=1/C23H25FN2O4S/c1-3-17(2)18-10-12-19(13-11-18)25-23(27)16-26(15-20-7-6-14-30-20)31(28,29)22-9-5-4-8-21(22)24/h4-14,17H,3,15-16H2,1-2H3,(H,25,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.527 g/mol  logS: -7.1289  SlogP: 5.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554639  Sterimol/B1: 3.35695  Sterimol/B2: 4.58759  Sterimol/B3: 5.94231
  Sterimol/B4: 6.45755  Sterimol/L: 19.2361 
 
 Surface and Volume Properties
  Accessible surface: 689.977  Positive charged surface: 397.192  Negative charged surface: 292.785  Volume: 407.25
  Hydrophobic surface: 560.31  Hydrophilic surface: 129.667
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.