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ENAMINE-ZINC03327657

 MMsINC code: MMs01374434
Type: Neutral
Formula: C22H22Cl2N2O6S2
SMILES:   Clc1c2c(sc1C(OCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)=O)c(Cl)c(OC
)cc2
InChI:   InChI=1/C22H22Cl2N2O6S2/c1-4-26(5-2)34(29,30)14-8-6-13(7-9-14)25-17(27)12-32-22(28)21-18(23)15-10-11-16(31-3)19(24)20(15)33-21/h6-11H,4-5,12H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=98.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.464 g/mol  logS: -7.50333  SlogP: 5.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177698  Sterimol/B1: 2.62854  Sterimol/B2: 3.85717  Sterimol/B3: 5.08272
  Sterimol/B4: 6.55442  Sterimol/L: 23.7002 
 
 Surface and Volume Properties
  Accessible surface: 801.218  Positive charged surface: 427.232  Negative charged surface: 368.811  Volume: 454.25
  Hydrophobic surface: 621.535  Hydrophilic surface: 179.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.