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ASINEX-ZINC00922504

 MMsINC code: MMs00221886
Type: Neutral
Formula: C28H30N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C28H30N2O4S/c1-19(31)20-9-13-23(14-10-20)30(26(33)18-25-8-5-17-35-25)27(21-11-15-24(32)16-12-21)28(34)29-22-6-3-2-4-7-22/h5,8-17,22,27,32H,2-4,6-7,18H2,1H3,(H,29,34)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.624 g/mol  logS: -6.47895  SlogP: 5.51767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162502  Sterimol/B1: 2.09034  Sterimol/B2: 6.0684  Sterimol/B3: 7.32349
  Sterimol/B4: 10.4161  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 774.843  Positive charged surface: 483.308  Negative charged surface: 291.535  Volume: 467.25
  Hydrophobic surface: 650.33  Hydrophilic surface: 124.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.