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IBS-ZINC02095432

 MMsINC code: MMs01783435
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-19(3)27(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-24(20-8-6-5-7-9-20)17-26(30)35-25(23)16-21/h5-17,19,27,29H,4H2,1-3H3/t19-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.24686  SlogP: 4.46161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680588  Sterimol/B1: 2.46281  Sterimol/B2: 3.85433  Sterimol/B3: 7.066
  Sterimol/B4: 7.25475  Sterimol/L: 21.1648 
 
 Surface and Volume Properties
  Accessible surface: 774.809  Positive charged surface: 410.848  Negative charged surface: 363.962  Volume: 467.5
  Hydrophobic surface: 577.534  Hydrophilic surface: 197.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.