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ASINEX-ZINC00922501

 MMsINC code: MMs00221885
Type: Neutral
Formula: C28H32N2O5S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C28H32N2O5S/c1-34-23-15-21(16-24(17-23)35-2)30(26(32)18-25-9-6-14-36-25)27(19-10-12-22(31)13-11-19)28(33)29-20-7-4-3-5-8-20/h6,9-17,20,27,31H,3-5,7-8,18H2,1-2H3,(H,29,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.639 g/mol  logS: -6.26744  SlogP: 5.33227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202275  Sterimol/B1: 4.2716  Sterimol/B2: 4.55368  Sterimol/B3: 6.86433
  Sterimol/B4: 12.0232  Sterimol/L: 16.6769 
 
 Surface and Volume Properties
  Accessible surface: 799.047  Positive charged surface: 554.12  Negative charged surface: 244.927  Volume: 483.625
  Hydrophobic surface: 691.109  Hydrophilic surface: 107.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.