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ENAMINE-ZINC02653119

 MMsINC code: MMs01276775
Type: Neutral
Formula: C23H23ClN2O6S2
SMILES:   Clc1ccccc1S(=O)(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H23ClN2O6S2/c1-2-32-19-11-7-18(8-12-19)26-34(30,31)20-13-9-17(10-14-20)25-23(27)15-16-33(28,29)22-6-4-3-5-21(22)24/h3-14,26H,2,15-16H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=81.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.03 g/mol  logS: -6.17764  SlogP: 4.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595125  Sterimol/B1: 2.26551  Sterimol/B2: 3.56833  Sterimol/B3: 5.36677
  Sterimol/B4: 11.3279  Sterimol/L: 19.0706 
 
 Surface and Volume Properties
  Accessible surface: 796.288  Positive charged surface: 413.02  Negative charged surface: 383.268  Volume: 444.25
  Hydrophobic surface: 586.898  Hydrophilic surface: 209.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.