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IBS-ZINC02150111

 MMsINC code: MMs01795743
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1cc2OC(=O)C=C(c2cc1)CCCC)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H31NO6S/c1-5-6-7-19-15-25(28)33-24-16-20(10-13-22(19)24)32-26(29)23(14-17(2)3)27-34(30,31)21-11-8-18(4)9-12-21/h8-13,15-17,23,27H,5-7,14H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -8.65888  SlogP: 4.78622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759363  Sterimol/B1: 2.83741  Sterimol/B2: 6.10976  Sterimol/B3: 6.19083
  Sterimol/B4: 7.40855  Sterimol/L: 18.9499 
 
 Surface and Volume Properties
  Accessible surface: 792.959  Positive charged surface: 461.998  Negative charged surface: 330.961  Volume: 457.75
  Hydrophobic surface: 573.166  Hydrophilic surface: 219.793
 
 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.