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IBS-ZINC02264303

 MMsINC code: MMs01818449
Type: Neutral
Formula: C23H26ClF3N2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC2(C3=C(N(C2=O)C2CCCCC2)CC(CC3=O)(C)C)C(F)
(F)F)cc1
InChI:   InChI=1/C23H26ClF3N2O4S/c1-21(2)12-17-19(18(30)13-21)22(23(25,26)27,20(31)29(17)15-6-4-3-5-7-15)28-34(32,33)16-10-8-14(24)9-11-16/h8-11,15,28H,3-7,12-13H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=92.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.984 g/mol  logS: -6.7839  SlogP: 5.1574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.383147  Sterimol/B1: 2.96277  Sterimol/B2: 3.5545  Sterimol/B3: 7.36026
  Sterimol/B4: 9.01033  Sterimol/L: 13.9782 
 
 Surface and Volume Properties
  Accessible surface: 614.916  Positive charged surface: 299.305  Negative charged surface: 315.611  Volume: 423.625
  Hydrophobic surface: 412.082  Hydrophilic surface: 202.834
 
 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: 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.