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IBS-ZINC02375609

 MMsINC code: MMs01846995
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H25NO6S/c1-3-5-21(25-32(28,29)17-11-8-15(2)9-12-17)24(27)30-16-10-13-19-18-6-4-7-20(18)23(26)31-22(19)14-16/h8-14,21,25H,3-7H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -7.02813  SlogP: 3.90412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550126  Sterimol/B1: 2.37657  Sterimol/B2: 2.46516  Sterimol/B3: 6.78692
  Sterimol/B4: 8.68497  Sterimol/L: 20.5458 
 
 Surface and Volume Properties
  Accessible surface: 728.286  Positive charged surface: 435.013  Negative charged surface: 293.273  Volume: 415.875
  Hydrophobic surface: 548.527  Hydrophilic surface: 179.759
 
 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.