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ASINEX-ZINC01328910

 MMsINC code: MMs00236437
Type: Neutral
Formula: C22H18N4O4S2
SMILES:   S(CC(=O)Nc1ccccc1)c1oc(nn1)-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H18N4O4S2/c27-20(23-17-7-3-1-4-8-17)15-31-22-25-24-21(30-22)16-11-13-18(14-12-16)26-32(28,29)19-9-5-2-6-10-19/h1-14,26H,15H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.542 g/mol  logS: -8.63332  SlogP: 4.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033004  Sterimol/B1: 3.87227  Sterimol/B2: 4.20203  Sterimol/B3: 4.50065
  Sterimol/B4: 5.05009  Sterimol/L: 23.072 
 
 Surface and Volume Properties
  Accessible surface: 743.859  Positive charged surface: 373.153  Negative charged surface: 370.706  Volume: 404.875
  Hydrophobic surface: 513.286  Hydrophilic surface: 230.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.