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ASINEX-ZINC00907995

 MMsINC code: MMs00215733
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NNC(=O)C1=Cc2c(OC1=O)cccc2
InChI:   InChI=1/C22H21N3O6S/c26-20(15-8-10-17(11-9-15)32(29,30)25-12-4-1-5-13-25)23-24-21(27)18-14-16-6-2-3-7-19(16)31-22(18)28/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -5.67326  SlogP: 1.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243914  Sterimol/B1: 3.01257  Sterimol/B2: 3.47136  Sterimol/B3: 4.70035
  Sterimol/B4: 6.13603  Sterimol/L: 23.0855 
 
 Surface and Volume Properties
  Accessible surface: 711.756  Positive charged surface: 392.32  Negative charged surface: 319.436  Volume: 396.25
  Hydrophobic surface: 510.61  Hydrophilic surface: 201.146
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.