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


ENAMINE-ZINC03257234

 MMsINC code: MMs01334257
Type: Neutral
Formula: C27H22ClNO7S
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C)cc(OC(=O)c1ccc(S(=O)(=O)N3CCOCC3
)cc1)cc2
InChI:   InChI=1/C27H22ClNO7S/c1-17-25(21-4-2-3-5-23(21)28)26(30)22-11-8-19(16-24(22)35-17)36-27(31)18-6-9-20(10-7-18)37(32,33)29-12-14-34-15-13-29/h2-11,16H,12-15H2,1H3

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)=139.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.992 g/mol  logS: -7.61883  SlogP: 4.5864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381101  Sterimol/B1: 2.28476  Sterimol/B2: 4.36726  Sterimol/B3: 4.44131
  Sterimol/B4: 6.73566  Sterimol/L: 23.3298 
 
 Surface and Volume Properties
  Accessible surface: 794.01  Positive charged surface: 437.98  Negative charged surface: 356.03  Volume: 464.25
  Hydrophobic surface: 660.331  Hydrophilic surface: 133.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.