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


ASINEX-ZINC05027387

 MMsINC code: MMs00438810
Type: Neutral
Formula: C15H14N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(NC(=O)CCC(O)=O)ccc1
InChI:   InChI=1/C15H14N2O4S/c18-13(6-7-14(19)20)16-10-3-1-4-11(9-10)17-15(21)12-5-2-8-22-12/h1-5,8-9H,6-7H2,(H,16,18)(H,17,21)(H,19,20)

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)=51.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -3.12331  SlogP: 2.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180362  Sterimol/B1: 2.50484  Sterimol/B2: 2.70492  Sterimol/B3: 3.22051
  Sterimol/B4: 7.78646  Sterimol/L: 19.0621 
 
 Surface and Volume Properties
  Accessible surface: 561.145  Positive charged surface: 300.228  Negative charged surface: 260.917  Volume: 280.125
  Hydrophobic surface: 377.097  Hydrophilic surface: 184.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00438811
ASINEX-ZINC05027387