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ASINEX-ZINC00841875

 MMsINC code: MMs00188205
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(CC(OCC)=O)C=1NC(=O)CC(C=1C#N)c1cc(OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C24H24N2O5S/c1-3-30-23(28)15-32-24-19(13-25)18(12-22(27)26-24)17-9-10-20(29-2)21(11-17)31-14-16-7-5-4-6-8-16/h4-11,18H,3,12,14-15H2,1-2H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -6.10801  SlogP: 4.17558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067084  Sterimol/B1: 3.95786  Sterimol/B2: 5.67028  Sterimol/B3: 5.93342
  Sterimol/B4: 6.00623  Sterimol/L: 23.3445 
 
 Surface and Volume Properties
  Accessible surface: 775.89  Positive charged surface: 476.74  Negative charged surface: 299.15  Volume: 421.75
  Hydrophobic surface: 550.74  Hydrophilic surface: 225.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.