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ENAMINE-ZINC03329750

 MMsINC code: MMs01375881
Type: Neutral
Formula: C22H24ClN3O7S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(OCC(=O)Nc1sc2c(CCCC2)c1C(=O)N
)=O
InChI:   InChI=1/C22H24ClN3O7S2/c23-16-6-5-13(35(30,31)26-7-9-32-10-8-26)11-15(16)22(29)33-12-18(27)25-21-19(20(24)28)14-3-1-2-4-17(14)34-21/h5-6,11H,1-4,7-10,12H2,(H2,24,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=106.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.033 g/mol  logS: -6.00831  SlogP: 2.19554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327892  Sterimol/B1: 3.09375  Sterimol/B2: 4.64972  Sterimol/B3: 5.37437
  Sterimol/B4: 7.58878  Sterimol/L: 19.7518 
 
 Surface and Volume Properties
  Accessible surface: 792.422  Positive charged surface: 500.678  Negative charged surface: 291.745  Volume: 445.875
  Hydrophobic surface: 560.869  Hydrophilic surface: 231.553
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.