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IBS-ZINC02154551

 MMsINC code: MMs01796526
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-5-6-17-13-22(26)31-21-14-18(9-12-20(17)21)30-24(27)23(15(2)3)25-32(28,29)19-10-7-16(4)8-11-19/h7-15,23,25H,5-6H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.31499  SlogP: 4.00602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466275  Sterimol/B1: 2.22407  Sterimol/B2: 3.3443  Sterimol/B3: 5.43375
  Sterimol/B4: 8.32007  Sterimol/L: 20.2784 
 
 Surface and Volume Properties
  Accessible surface: 728.727  Positive charged surface: 408.586  Negative charged surface: 320.141  Volume: 423.25
  Hydrophobic surface: 515.45  Hydrophilic surface: 213.277
 
 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.