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IBS-ZINC02094569

 MMsINC code: MMs01783184
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C=C2CCC)c1C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H31NO6S/c1-6-8-19-15-23(28)33-25-18(5)22(14-13-21(19)25)32-26(29)24(17(4)7-2)27-34(30,31)20-11-9-16(3)10-12-20/h9-15,17,24,27H,6-8H2,1-5H3/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -7.99068  SlogP: 4.70454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665931  Sterimol/B1: 3.87403  Sterimol/B2: 4.54266  Sterimol/B3: 6.84353
  Sterimol/B4: 7.17139  Sterimol/L: 18.0869 
 
 Surface and Volume Properties
  Accessible surface: 758.855  Positive charged surface: 442.48  Negative charged surface: 316.374  Volume: 459
  Hydrophobic surface: 550.329  Hydrophilic surface: 208.526
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.