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IBS-ZINC00627277

 MMsINC code: MMs01755709
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1CC)C)=O)c1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-4-19-15-22-18(3)14-25(29)33-24(22)16-23(19)34-27(30)26(20-8-6-5-7-9-20)28-35(31,32)21-12-10-17(2)11-13-21/h5-16,26,28H,4H2,1-3H3/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=109.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.99739  SlogP: 4.60039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130461  Sterimol/B1: 2.21078  Sterimol/B2: 5.08545  Sterimol/B3: 7.02479
  Sterimol/B4: 9.83578  Sterimol/L: 15.9874 
 
 Surface and Volume Properties
  Accessible surface: 746.632  Positive charged surface: 400.86  Negative charged surface: 345.772  Volume: 448.875
  Hydrophobic surface: 575.277  Hydrophilic surface: 171.355
 
 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.