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CHEMDIV-ZINC03044680

 MMsINC code: MMs00907368
Type: Neutral
Formula: C20H19FN2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C20H19FN2O5S/c1-13-17-12-16(6-7-18(17)28-19(13)20(24)25)29(26,27)23-10-8-22(9-11-23)15-4-2-14(21)3-5-15/h2-7,12H,8-11H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.445 g/mol  logS: -5.19213  SlogP: 3.08942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441933  Sterimol/B1: 2.25145  Sterimol/B2: 3.79598  Sterimol/B3: 4.29731
  Sterimol/B4: 6.97508  Sterimol/L: 20.3949 
 
 Surface and Volume Properties
  Accessible surface: 636.82  Positive charged surface: 360.183  Negative charged surface: 270.709  Volume: 358.25
  Hydrophobic surface: 466.567  Hydrophilic surface: 170.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00907369
CHEMDIV-ZINC03044680