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PUBCHEM-ZINC03134262

 MMsINC code: MMs02999569
Type: Neutral
Formula: C23H19ClF3NO6S
SMILES:   Clc1cc(cnc1Oc1cc(S(=O)(=O)c2ccccc2)c(OC(C(OCC)=O)C)cc1)C(F)(
F)F
InChI:   InChI=1/C23H19ClF3NO6S/c1-3-32-22(29)14(2)33-19-10-9-16(12-20(19)35(30,31)17-7-5-4-6-8-17)34-21-18(24)11-15(13-28-21)23(25,26)27/h4-14H,3H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=123.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.919 g/mol  logS: -7.08907  SlogP: 6.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167163  Sterimol/B1: 2.33497  Sterimol/B2: 3.08547  Sterimol/B3: 6.92393
  Sterimol/B4: 8.82152  Sterimol/L: 18.5537 
 
 Surface and Volume Properties
  Accessible surface: 753.661  Positive charged surface: 359.312  Negative charged surface: 394.35  Volume: 426.875
  Hydrophobic surface: 528.143  Hydrophilic surface: 225.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.