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ASINEX-ZINC00922016

 MMsINC code: MMs00221660
Type: Neutral
Formula: C29H34N2O5S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cc(OC)cc(OC)c
1
InChI:   InChI=1/C29H34N2O5S/c1-34-23-13-11-20(12-14-23)28(29(33)30-21-8-5-4-6-9-21)31(27(32)19-26-10-7-15-37-26)22-16-24(35-2)18-25(17-22)36-3/h7,10-18,21,28H,4-6,8-9,19H2,1-3H3,(H,30,33)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.666 g/mol  logS: -6.67977  SlogP: 5.63527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156053  Sterimol/B1: 2.42703  Sterimol/B2: 5.00271  Sterimol/B3: 5.54938
  Sterimol/B4: 14.5294  Sterimol/L: 17.323 
 
 Surface and Volume Properties
  Accessible surface: 816.982  Positive charged surface: 585.699  Negative charged surface: 231.283  Volume: 501.375
  Hydrophobic surface: 754.76  Hydrophilic surface: 62.222
 
 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.