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ENAMINE-ZINC03256701

 MMsINC code: MMs01333915
Type: Neutral
Formula: C24H20ClN3O5S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cc(-c2sc3c(n2)cccc3)c(O
)cc1
InChI:   InChI=1/C24H20ClN3O5S2/c25-18-7-5-15(13-22(18)35(31,32)28-9-11-33-12-10-28)23(30)26-16-6-8-20(29)17(14-16)24-27-19-3-1-2-4-21(19)34-24/h1-8,13-14,29H,9-12H2,(H,26,30)

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Potential Energy
Epot(MMFF94)=129.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.025 g/mol  logS: -7.30302  SlogP: 4.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407196  Sterimol/B1: 3.36859  Sterimol/B2: 4.09735  Sterimol/B3: 4.61151
  Sterimol/B4: 8.73158  Sterimol/L: 21.6963 
 
 Surface and Volume Properties
  Accessible surface: 754.431  Positive charged surface: 422.634  Negative charged surface: 331.797  Volume: 441
  Hydrophobic surface: 591.302  Hydrophilic surface: 163.129
 
 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.