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ASINEX-ZINC04967412

 MMsINC code: MMs00416251
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3S/c1-16-10-12-19(13-11-16)26(23(29)18-14-20(27)30-15-18)21(17-8-6-5-7-9-17)22(28)25-24(2,3)4/h5-13,18,21H,14-15H2,1-4H3,(H,25,28)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.04343  SlogP: 4.35922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184937  Sterimol/B1: 2.80814  Sterimol/B2: 4.55455  Sterimol/B3: 5.83294
  Sterimol/B4: 10.1512  Sterimol/L: 15.0917 
 
 Surface and Volume Properties
  Accessible surface: 673.784  Positive charged surface: 417.15  Negative charged surface: 256.634  Volume: 411.5
  Hydrophobic surface: 497.305  Hydrophilic surface: 176.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.