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IBS-ZINC02092074

 MMsINC code: MMs01782516
Type: Neutral
Formula: C31H27NO7S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C31H27NO7S/c1-19-9-12-23(13-10-19)40(35,36)32-27(17-21-7-5-4-6-8-21)31(34)38-28-16-15-25-24-14-11-22(37-3)18-26(24)30(33)39-29(25)20(28)2/h4-16,18,27,32H,17H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.623 g/mol  logS: -9.18418  SlogP: 5.00681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508855  Sterimol/B1: 2.07439  Sterimol/B2: 3.80273  Sterimol/B3: 5.3366
  Sterimol/B4: 10.9116  Sterimol/L: 22.0075 
 
 Surface and Volume Properties
  Accessible surface: 831.501  Positive charged surface: 472.736  Negative charged surface: 348.08  Volume: 507.75
  Hydrophobic surface: 694.775  Hydrophilic surface: 136.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.