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ASINEX-ZINC00970530

 MMsINC code: MMs00226673
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OC)c1NC(=O)c1cccnc1
InChI:   InChI=1/C23H23N3O3S/c1-29-18-11-6-5-10-17(18)25-22(28)20-16-9-3-2-4-12-19(16)30-23(20)26-21(27)15-8-7-13-24-14-15/h5-8,10-11,13-14H,2-4,9,12H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.68614  SlogP: 4.92514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116278  Sterimol/B1: 2.34031  Sterimol/B2: 2.97085  Sterimol/B3: 6.4462
  Sterimol/B4: 10.7979  Sterimol/L: 16.6801 
 
 Surface and Volume Properties
  Accessible surface: 693.441  Positive charged surface: 475.127  Negative charged surface: 218.315  Volume: 391.75
  Hydrophobic surface: 612.233  Hydrophilic surface: 81.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.