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IBS-ZINC02094572

 MMsINC code: MMs01783186
Type: Neutral
Formula: C32H27NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)c1ccccc
1)c1ccc(cc1)C
InChI:   InChI=1/C32H27NO6S/c1-21-13-16-26(17-14-21)40(36,37)33-30(24-11-7-4-8-12-24)32(35)38-25-15-18-27-22(2)28(31(34)39-29(27)20-25)19-23-9-5-3-6-10-23/h3-18,20,30,33H,19H2,1-2H3/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=137.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.635 g/mol  logS: -9.16066  SlogP: 5.65089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599669  Sterimol/B1: 3.54861  Sterimol/B2: 4.37645  Sterimol/B3: 5.53511
  Sterimol/B4: 6.41803  Sterimol/L: 22.975 
 
 Surface and Volume Properties
  Accessible surface: 826.883  Positive charged surface: 453.11  Negative charged surface: 373.773  Volume: 510.875
  Hydrophobic surface: 678.479  Hydrophilic surface: 148.404
 
 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: 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.