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ENAMINE-ZINC03290465

 MMsINC code: MMs01352977
Type: Neutral
Formula: C22H17Cl2N3O6S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(OCC(=O)\C(\C#N)=C\1/Sc2c(
N/1)cccc2)=O
InChI:   InChI=1/C22H17Cl2N3O6S2/c23-15-10-16(24)20(35(30,31)27-5-7-32-8-6-27)9-13(15)22(29)33-12-18(28)14(11-25)21-26-17-3-1-2-4-19(17)34-21/h1-4,9-10,26H,5-8,12H2/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.431 g/mol  logS: -6.9512  SlogP: 3.69318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259077  Sterimol/B1: 2.53028  Sterimol/B2: 3.68517  Sterimol/B3: 4.21357
  Sterimol/B4: 10.6622  Sterimol/L: 20.016 
 
 Surface and Volume Properties
  Accessible surface: 766.33  Positive charged surface: 385.634  Negative charged surface: 380.696  Volume: 439.625
  Hydrophobic surface: 524.695  Hydrophilic surface: 241.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.