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IBS-ZINC02350499

 MMsINC code: MMs01840172
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H27NO6S/c1-3-4-8-22(26-33(29,30)18-12-9-16(2)10-13-18)25(28)31-17-11-14-20-19-6-5-7-21(19)24(27)32-23(20)15-17/h9-15,22,26H,3-8H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -7.54335  SlogP: 4.29422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537532  Sterimol/B1: 2.53762  Sterimol/B2: 3.28497  Sterimol/B3: 4.78114
  Sterimol/B4: 12.0132  Sterimol/L: 18.2411 
 
 Surface and Volume Properties
  Accessible surface: 748.39  Positive charged surface: 456.197  Negative charged surface: 292.192  Volume: 431
  Hydrophobic surface: 573.361  Hydrophilic surface: 175.029
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.