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ASINEX-ZINC00922028

 MMsINC code: MMs00221668
Type: Neutral
Formula: C28H30N2O5S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C28H30N2O5S/c1-33-22-12-9-19(10-13-22)27(28(32)29-20-6-3-2-4-7-20)30(26(31)17-23-8-5-15-36-23)21-11-14-24-25(16-21)35-18-34-24/h5,8-16,20,27H,2-4,6-7,17-18H2,1H3,(H,29,32)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=183.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -6.53411  SlogP: 5.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218667  Sterimol/B1: 2.56046  Sterimol/B2: 3.74708  Sterimol/B3: 7.74132
  Sterimol/B4: 14.0559  Sterimol/L: 16.6801 
 
 Surface and Volume Properties
  Accessible surface: 783.719  Positive charged surface: 513.891  Negative charged surface: 269.828  Volume: 470.875
  Hydrophobic surface: 688.244  Hydrophilic surface: 95.475
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.