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


ASINEX-ZINC04453178

 MMsINC code: MMs00337020
Type: Tautomer
Formula: C16H13NO3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO3S/c1-9-4-6-10(7-5-9)13-12(15(19)16(20)17-13)14(18)11-3-2-8-21-11/h2-8,12-13H,1H3,(H,17,20)/t12-,13-/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)=58.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -4.14752  SlogP: 2.39112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23023  Sterimol/B1: 2.42792  Sterimol/B2: 3.41913  Sterimol/B3: 4.06307
  Sterimol/B4: 8.10534  Sterimol/L: 12.0666 
 
 Surface and Volume Properties
  Accessible surface: 472.946  Positive charged surface: 244.888  Negative charged surface: 228.058  Volume: 267.125
  Hydrophobic surface: 335.318  Hydrophilic surface: 137.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00337018
ASINEX-ZINC04453178