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


ASINEX-ZINC00931015

 MMsINC code: MMs00224667
Type: Neutral
Formula: C26H32N2O5S
SMILES:   s1cccc1C(N(C(=O)C1Oc2c(OC1)cccc2)CC1OCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H32N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-5,7,11-13,15,18-19,22,24H,1-3,6,8-10,14,16-17H2,(H,27,29)/t19-,22-,24+/m1/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)=149.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.617 g/mol  logS: -5.61436  SlogP: 4.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160702  Sterimol/B1: 2.18881  Sterimol/B2: 5.13992  Sterimol/B3: 5.55135
  Sterimol/B4: 10.146  Sterimol/L: 17.2636 
 
 Surface and Volume Properties
  Accessible surface: 769.975  Positive charged surface: 533.799  Negative charged surface: 236.177  Volume: 455
  Hydrophobic surface: 729.2  Hydrophilic surface: 40.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.