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ASINEX-ZINC00862376

 MMsINC code: MMs00197875
Type: Neutral
Formula: C20H19Cl2N3O4S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.427 g/mol  logS: -6.43324  SlogP: 4.07852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308814  Sterimol/B1: 3.57178  Sterimol/B2: 3.94884  Sterimol/B3: 5.63513
  Sterimol/B4: 5.74882  Sterimol/L: 19.661 
 
 Surface and Volume Properties
  Accessible surface: 689.801  Positive charged surface: 395.197  Negative charged surface: 294.605  Volume: 402.375
  Hydrophobic surface: 539.536  Hydrophilic surface: 150.265
 
 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: 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.