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IBS-ZINC02150353

 MMsINC code: MMs01795785
Type: Neutral
Formula: C26H25NO7S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C26H25NO7S/c1-5-22(27-35(30,31)18-9-6-15(2)7-10-18)26(29)33-23-13-12-20-19-11-8-17(32-4)14-21(19)25(28)34-24(20)16(23)3/h6-14,22,27H,5H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.552 g/mol  logS: -7.88379  SlogP: 4.17414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036525  Sterimol/B1: 2.39375  Sterimol/B2: 3.10065  Sterimol/B3: 5.94664
  Sterimol/B4: 7.80379  Sterimol/L: 23.2884 
 
 Surface and Volume Properties
  Accessible surface: 750.359  Positive charged surface: 433.311  Negative charged surface: 306.637  Volume: 445.375
  Hydrophobic surface: 580.187  Hydrophilic surface: 170.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.