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CHEMDIV-ZINC03023549

 MMsINC code: MMs00903633
Type: Neutral
Formula: C23H21F3N2O5S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1occc1)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)
cc1
InChI:   InChI=1/C23H21F3N2O5S/c24-20-8-6-18(12-19(20)23(29)27-15-5-7-21(25)22(26)11-15)34(30,31)28(13-16-3-1-9-32-16)14-17-4-2-10-33-17/h1,3,5-9,11-12,17H,2,4,10,13-14H2,(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.49 g/mol  logS: -6.36786  SlogP: 4.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905186  Sterimol/B1: 2.91189  Sterimol/B2: 3.33441  Sterimol/B3: 6.38706
  Sterimol/B4: 7.53039  Sterimol/L: 19.4104 
 
 Surface and Volume Properties
  Accessible surface: 682.968  Positive charged surface: 357.128  Negative charged surface: 325.84  Volume: 412
  Hydrophobic surface: 589.959  Hydrophilic surface: 93.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.