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IBS-ZINC02149834

 MMsINC code: MMs01795694
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-6-7-8-21(26-33(29,30)19-11-9-15(2)10-12-19)25(28)31-22-14-13-20-16(3)17(4)24(27)32-23(20)18(22)5/h9-14,21,26H,6-8H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.29064  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709104  Sterimol/B1: 2.54171  Sterimol/B2: 2.85896  Sterimol/B3: 5.06646
  Sterimol/B4: 12.12  Sterimol/L: 17.6477 
 
 Surface and Volume Properties
  Accessible surface: 747.911  Positive charged surface: 448.755  Negative charged surface: 299.156  Volume: 439.625
  Hydrophobic surface: 585.359  Hydrophilic surface: 162.552
 
 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.