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


ENAMINE-ZINC03250997

 MMsINC code: MMs01330651
Type: Neutral
Formula: C29H26ClNO6S
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C)cc(OC(=O)c1ccc(S(=O)(=O)N3CCCCCC
3)cc1)cc2
InChI:   InChI=1/C29H26ClNO6S/c1-19-27(23-8-4-5-9-25(23)30)28(32)24-15-12-21(18-26(24)36-19)37-29(33)20-10-13-22(14-11-20)38(34,35)31-16-6-2-3-7-17-31/h4-5,8-15,18H,2-3,6-7,16-17H2,1H3

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)=129.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.047 g/mol  logS: -8.28327  SlogP: 6.1302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263396  Sterimol/B1: 2.34932  Sterimol/B2: 2.84971  Sterimol/B3: 5.18825
  Sterimol/B4: 6.20313  Sterimol/L: 25.7255 
 
 Surface and Volume Properties
  Accessible surface: 822.67  Positive charged surface: 453.464  Negative charged surface: 369.206  Volume: 491.125
  Hydrophobic surface: 716.364  Hydrophilic surface: 106.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.