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ASINEX-ZINC01340506

 MMsINC code: MMs00239691
Type: Neutral
Formula: C23H24N4O4S
SMILES:   S(CC(=O)NCc1cc2OCOc2cc1)c1nc2c(n1CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C23H24N4O4S/c28-21(24-12-16-7-8-19-20(11-16)31-15-30-19)14-32-23-25-17-5-1-2-6-18(17)27(23)13-22(29)26-9-3-4-10-26/h1-2,5-8,11H,3-4,9-10,12-15H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -5.83626  SlogP: 3.3287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423885  Sterimol/B1: 2.53126  Sterimol/B2: 3.36901  Sterimol/B3: 4.53134
  Sterimol/B4: 11.143  Sterimol/L: 21.0126 
 
 Surface and Volume Properties
  Accessible surface: 764.71  Positive charged surface: 512.489  Negative charged surface: 252.221  Volume: 416.75
  Hydrophobic surface: 583.011  Hydrophilic surface: 181.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.