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ASINEX-ZINC00933330

 MMsINC code: MMs00225813
Type: Neutral
Formula: C28H38N2O4S2
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CCC=2CCCCC
=2)cc1
InChI:   InChI=1/C28H38N2O4S2/c1-23-12-14-25(15-13-23)22-30(21-20-24-8-4-2-5-9-24)36(33,34)28-18-16-27(17-19-28)35(31,32)29-26-10-6-3-7-11-26/h8,12-19,26,29H,2-7,9-11,20-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.754 g/mol  logS: -6.81673  SlogP: 5.95382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526288  Sterimol/B1: 2.34344  Sterimol/B2: 3.71814  Sterimol/B3: 5.25806
  Sterimol/B4: 11.3175  Sterimol/L: 19.5983 
 
 Surface and Volume Properties
  Accessible surface: 827.62  Positive charged surface: 532.232  Negative charged surface: 295.388  Volume: 506.5
  Hydrophobic surface: 693.912  Hydrophilic surface: 133.708
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.