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IBS-ZINC02148710

 MMsINC code: MMs01795480
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O)c1ccccc1)c1ccc(cc
1)C
InChI:   InChI=1/C26H23NO6S/c1-3-18-15-24(28)33-23-16-20(11-14-22(18)23)32-26(29)25(19-7-5-4-6-8-19)27-34(30,31)21-12-9-17(2)10-13-21/h4-16,25,27H,3H2,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.83692  SlogP: 4.42812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751584  Sterimol/B1: 2.79845  Sterimol/B2: 4.89503  Sterimol/B3: 5.61984
  Sterimol/B4: 6.33403  Sterimol/L: 20.1811 
 
 Surface and Volume Properties
  Accessible surface: 722.645  Positive charged surface: 406.396  Negative charged surface: 316.249  Volume: 432.875
  Hydrophobic surface: 530.947  Hydrophilic surface: 191.698
 
 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.