logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02091586

 MMsINC code: MMs01782376
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H29NO6S/c1-15(2)14-22(27-34(30,31)18-10-8-16(3)9-11-18)26(29)32-23-13-12-20-19-6-5-7-21(19)25(28)33-24(20)17(23)4/h8-13,15,22,27H,5-7,14H2,1-4H3/t22-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=97.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -7.70382  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900682  Sterimol/B1: 2.55216  Sterimol/B2: 3.76793  Sterimol/B3: 4.27592
  Sterimol/B4: 10.1112  Sterimol/L: 17.6883 
 
 Surface and Volume Properties
  Accessible surface: 723.21  Positive charged surface: 449.068  Negative charged surface: 274.142  Volume: 448.25
  Hydrophobic surface: 548.972  Hydrophilic surface: 174.238
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.