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ENAMINE-ZINC03227892

 MMsINC code: MMs01317321
Type: Neutral
Formula: C28H25NO4S
SMILES:   s1ccc(C)c1C(=O)N(Cc1ccccc1)CC(O)COc1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C28H25NO4S/c1-19-13-14-34-27(19)28(31)29(16-20-7-3-2-4-8-20)17-21(30)18-32-22-11-12-26-24(15-22)23-9-5-6-10-25(23)33-26/h2-15,21,30H,16-18H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.577 g/mol  logS: -8.09425  SlogP: 6.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595618  Sterimol/B1: 3.28116  Sterimol/B2: 3.65656  Sterimol/B3: 5.04502
  Sterimol/B4: 9.1907  Sterimol/L: 21.5315 
 
 Surface and Volume Properties
  Accessible surface: 754.265  Positive charged surface: 420.604  Negative charged surface: 323.08  Volume: 446.25
  Hydrophobic surface: 685.893  Hydrophilic surface: 68.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.