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


IBS-ZINC02234232

 MMsINC code: MMs01811213
Type: Neutral
Formula: C26H30ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCC
C
InChI:   InChI=1/C26H30ClNO6S/c1-4-6-8-18-14-25(29)33-23-16-24(21(27)15-20(18)23)34-26(30)22(9-7-5-2)28-35(31,32)19-12-10-17(3)11-13-19/h10-16,22,28H,4-9H2,1-3H3/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)=81.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.046 g/mol  logS: -9.39317  SlogP: 5.58372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591505  Sterimol/B1: 3.48017  Sterimol/B2: 4.83503  Sterimol/B3: 6.15066
  Sterimol/B4: 9.03307  Sterimol/L: 18.9465 
 
 Surface and Volume Properties
  Accessible surface: 804.823  Positive charged surface: 480.734  Negative charged surface: 324.089  Volume: 476.125
  Hydrophobic surface: 600.785  Hydrophilic surface: 204.038
 
 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.