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ASINEX-ZINC01335117

 MMsINC code: MMs00238379
Type: Neutral
Formula: C23H27N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3)CC1)cccc
2
InChI:   InChI=1/C23H27N3O4S3/c27-32(28,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(29,30)26-15-11-18(12-16-26)23-24-21-9-2-3-10-22(21)31-23/h2-3,6-10,17-18H,1,4-5,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.684 g/mol  logS: -4.73939  SlogP: 4.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913034  Sterimol/B1: 3.31608  Sterimol/B2: 3.70505  Sterimol/B3: 5.8705
  Sterimol/B4: 9.08285  Sterimol/L: 20.1282 
 
 Surface and Volume Properties
  Accessible surface: 749.054  Positive charged surface: 446.436  Negative charged surface: 302.618  Volume: 439.5
  Hydrophobic surface: 616.32  Hydrophilic surface: 132.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.