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ASINEX-ZINC04848636

 MMsINC code: MMs00379025
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C24H33N3O2S/c28-22-21-18-13-7-8-14-19(18)30-23(21)26-20(25-22)15-27(17-11-5-2-6-12-17)24(29)16-9-3-1-4-10-16/h16-17H,1-15H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -6.63751  SlogP: 5.14184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136778  Sterimol/B1: 2.82348  Sterimol/B2: 4.01611  Sterimol/B3: 4.89361
  Sterimol/B4: 9.15125  Sterimol/L: 17.3087 
 
 Surface and Volume Properties
  Accessible surface: 686.811  Positive charged surface: 501.327  Negative charged surface: 185.484  Volume: 417.75
  Hydrophobic surface: 594.943  Hydrophilic surface: 91.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.