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ASINEX-ZINC00662482

 MMsINC code: MMs00146655
Type: Neutral
Formula: C22H19BrO4S
SMILES:   Brc1ccc(cc1)C(=O)CC(S(=O)(=O)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H19BrO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=140.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.36 g/mol  logS: -6.41541  SlogP: 5.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178034  Sterimol/B1: 3.0319  Sterimol/B2: 4.39915  Sterimol/B3: 6.70996
  Sterimol/B4: 6.97992  Sterimol/L: 17.568 
 
 Surface and Volume Properties
  Accessible surface: 634.912  Positive charged surface: 311.512  Negative charged surface: 323.4  Volume: 380.875
  Hydrophobic surface: 557.582  Hydrophilic surface: 77.33
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.