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


IBS-ZINC02150550

 MMsINC code: MMs01795809
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)c1ccccc1)c1cc
c(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-8-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-28(31)27(20-9-6-5-7-10-20)29-36(32,33)22-13-11-18(2)12-14-22/h5-7,9-17,27,29H,4,8H2,1-3H3/t27-/m0/s1

Download   format file 
Drug Similarity  |  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)=134.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.82606  SlogP: 5.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350915  Sterimol/B1: 3.35843  Sterimol/B2: 4.93835  Sterimol/B3: 7.5576
  Sterimol/B4: 8.79644  Sterimol/L: 15.1323 
 
 Surface and Volume Properties
  Accessible surface: 727.414  Positive charged surface: 388.274  Negative charged surface: 339.14  Volume: 468.375
  Hydrophobic surface: 573.23  Hydrophilic surface: 154.184
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.