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ASINEX-ZINC00854159

 MMsINC code: MMs00194292
Type: Neutral
Formula: C22H20N2O5S2
SMILES:   s1cccc1C(=O)Nc1cc(OC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)ccc1
InChI:   InChI=1/C22H20N2O5S2/c25-21(20-10-5-13-30-20)23-17-7-4-8-18(15-17)29-22(26)16-6-3-9-19(14-16)31(27,28)24-11-1-2-12-24/h3-10,13-15H,1-2,11-12H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.543 g/mol  logS: -5.74154  SlogP: 4.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691703  Sterimol/B1: 2.54676  Sterimol/B2: 3.89761  Sterimol/B3: 6.48957
  Sterimol/B4: 8.50069  Sterimol/L: 18.7716 
 
 Surface and Volume Properties
  Accessible surface: 720.53  Positive charged surface: 382.48  Negative charged surface: 338.05  Volume: 397.875
  Hydrophobic surface: 593.568  Hydrophilic surface: 126.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.