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IBS-ZINC02148792

 MMsINC code: MMs01795498
Type: Neutral
Formula: C28H25NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H25NO6S/c1-18-10-13-21(14-11-18)36(32,33)29-25(16-19-6-3-2-4-7-19)28(31)34-20-12-15-23-22-8-5-9-24(22)27(30)35-26(23)17-20/h2-4,6-7,10-15,17,25,29H,5,8-9,16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.575 g/mol  logS: -7.8133  SlogP: 4.34669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598026  Sterimol/B1: 2.14958  Sterimol/B2: 3.2011  Sterimol/B3: 5.74403
  Sterimol/B4: 10.8942  Sterimol/L: 18.9941 
 
 Surface and Volume Properties
  Accessible surface: 773.427  Positive charged surface: 444.157  Negative charged surface: 329.27  Volume: 453.5
  Hydrophobic surface: 637.652  Hydrophilic surface: 135.775
 
 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.