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IBS-ZINC02148171

 MMsINC code: MMs01795379
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-25(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-19(3)24(27(30)35-26(23)17-21)16-20-8-6-5-7-9-20/h5-15,17,25,29H,4,16H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -7.92174  SlogP: 4.59269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545771  Sterimol/B1: 2.56923  Sterimol/B2: 3.22957  Sterimol/B3: 4.70721
  Sterimol/B4: 11.0161  Sterimol/L: 19.1756 
 
 Surface and Volume Properties
  Accessible surface: 775.681  Positive charged surface: 427.8  Negative charged surface: 347.881  Volume: 468.625
  Hydrophobic surface: 617.833  Hydrophilic surface: 157.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.