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IBS-ZINC02438941

 MMsINC code: MMs01864629
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H29NO6S/c1-3-4-9-23(27-34(30,31)19-13-10-17(2)11-14-19)26(29)32-18-12-15-21-20-7-5-6-8-22(20)25(28)33-24(21)16-18/h10-16,23,27H,3-9H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -8.05857  SlogP: 4.68432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465466  Sterimol/B1: 2.48035  Sterimol/B2: 2.78108  Sterimol/B3: 6.37822
  Sterimol/B4: 8.59893  Sterimol/L: 21.228 
 
 Surface and Volume Properties
  Accessible surface: 765.655  Positive charged surface: 477.301  Negative charged surface: 288.353  Volume: 446.5
  Hydrophobic surface: 591.64  Hydrophilic surface: 174.015
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.