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IBS-ZINC02094255

 MMsINC code: MMs01783082
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-5-16(4)23(25-32(28,29)19-10-7-15(3)8-11-19)24(27)30-18-9-12-20-17(6-2)13-22(26)31-21(20)14-18/h7-14,16,23,25H,5-6H2,1-4H3/t16-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.579 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: 0.0684811  Sterimol/B1: 3.07108  Sterimol/B2: 3.75161  Sterimol/B3: 5.50659
  Sterimol/B4: 6.87872  Sterimol/L: 20.1737 
 
 Surface and Volume Properties
  Accessible surface: 701.99  Positive charged surface: 387.975  Negative charged surface: 314.015  Volume: 423
  Hydrophobic surface: 485.37  Hydrophilic surface: 216.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.