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


SIAL-ZINC05397719

 MMsINC code: MMs03931583
Type: Tautomer
Formula: C24H17ClN2O5
SMILES:   Clc1ccc(NC(=O)C(=O)\C(=C(/O)\c2cc(N)ccc2)\C2OC(=O)c3c2cccc3)
cc1
InChI:   InChI=1/C24H17ClN2O5/c25-14-8-10-16(11-9-14)27-23(30)21(29)19(20(28)13-4-3-5-15(26)12-13)22-17-6-1-2-7-18(17)24(31)32-22/h1-12,22,28H,26H2,(H,27,30)/b20-19-/t22-/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)=131.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.862 g/mol  logS: -6.62935  SlogP: 4.4063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261249  Sterimol/B1: 2.46537  Sterimol/B2: 6.46407  Sterimol/B3: 6.52552
  Sterimol/B4: 7.01573  Sterimol/L: 13.2646 
 
 Surface and Volume Properties
  Accessible surface: 663.953  Positive charged surface: 330.036  Negative charged surface: 333.917  Volume: 391.5
  Hydrophobic surface: 469.591  Hydrophilic surface: 194.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03931581
SIAL-ZINC05397719