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COMGENEX-ZINC04379027

 MMsINC code: MMs01134753
Type: Neutral
Formula: C22H28FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)CCCC)CC(C)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H28FNO4S/c1-4-5-6-22(25)24(15-17(2)3)16-18-7-11-20(12-8-18)28-29(26,27)21-13-9-19(23)10-14-21/h7-14,17H,4-6,15-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=81.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.533 g/mol  logS: -5.78765  SlogP: 5.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834306  Sterimol/B1: 1.969  Sterimol/B2: 3.67277  Sterimol/B3: 5.07095
  Sterimol/B4: 10.3121  Sterimol/L: 16.0278 
 
 Surface and Volume Properties
  Accessible surface: 687.984  Positive charged surface: 405.001  Negative charged surface: 282.983  Volume: 399
  Hydrophobic surface: 533.032  Hydrophilic surface: 154.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.