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IBS-ZINC02147194

 MMsINC code: MMs01795219
Type: Neutral
Formula: C25H21NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1)=O)C)c1ccc(cc1
)C
InChI:   InChI=1/C25H21NO6S/c1-16-8-11-20(12-9-16)33(29,30)26-17(2)25(28)31-19-10-13-21-22(18-6-4-3-5-7-18)15-24(27)32-23(21)14-19/h3-15,17,26H,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.51 g/mol  logS: -7.3281  SlogP: 3.43541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636223  Sterimol/B1: 2.13794  Sterimol/B2: 2.86783  Sterimol/B3: 5.32428
  Sterimol/B4: 9.8282  Sterimol/L: 16.2492 
 
 Surface and Volume Properties
  Accessible surface: 739.825  Positive charged surface: 383.072  Negative charged surface: 356.753  Volume: 416.75
  Hydrophobic surface: 553.182  Hydrophilic surface: 186.643
 
 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.