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


NCID-ZINC01544683

 MMsINC code: MMs02218960
Type: Neutral
Formula: C28H29NO4S
SMILES:   s1c2c(ccc(O)c2)c(Oc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(OC)cc1
InChI:   InChI=1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

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)=121.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.609 g/mol  logS: -7.45405  SlogP: 6.9395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927625  Sterimol/B1: 2.42426  Sterimol/B2: 3.26836  Sterimol/B3: 5.59615
  Sterimol/B4: 12.5577  Sterimol/L: 18.4416 
 
 Surface and Volume Properties
  Accessible surface: 802.868  Positive charged surface: 555.62  Negative charged surface: 244.258  Volume: 457.625
  Hydrophobic surface: 735.987  Hydrophilic surface: 66.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02218961
NCID-ZINC01544683