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ENAMINE-ZINC03509476

 MMsINC code: MMs01481846
Type: Neutral
Formula: C21H23F2N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(OCC(=O)Nc2cc(F)ccc2F)=O)c(N2CCCC2)cc1
InChI:   InChI=1/C21H23F2N3O5S/c1-25(2)32(29,30)15-6-8-19(26-9-3-4-10-26)16(12-15)21(28)31-13-20(27)24-18-11-14(22)5-7-17(18)23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=150.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.493 g/mol  logS: -4.74635  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447927  Sterimol/B1: 2.78627  Sterimol/B2: 2.78965  Sterimol/B3: 4.6998
  Sterimol/B4: 10.9239  Sterimol/L: 17.9332 
 
 Surface and Volume Properties
  Accessible surface: 726.303  Positive charged surface: 470.979  Negative charged surface: 255.324  Volume: 400.75
  Hydrophobic surface: 586.44  Hydrophilic surface: 139.863
 
 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.