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ASINEX-ZINC00922518

 MMsINC code: MMs00221894
Type: Neutral
Formula: C28H32N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C28H32N2O4S/c1-34-24-15-9-20(10-16-24)19-30(26(32)18-25-8-5-17-35-25)27(21-11-13-23(31)14-12-21)28(33)29-22-6-3-2-4-7-22/h5,8-17,22,27,31H,2-4,6-7,18-19H2,1H3,(H,29,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -6.1611  SlogP: 5.58567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184835  Sterimol/B1: 1.969  Sterimol/B2: 4.4454  Sterimol/B3: 6.45241
  Sterimol/B4: 11.1705  Sterimol/L: 18.373 
 
 Surface and Volume Properties
  Accessible surface: 773.684  Positive charged surface: 510.853  Negative charged surface: 262.831  Volume: 477.625
  Hydrophobic surface: 670.84  Hydrophilic surface: 102.844
 
 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.