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


ASINEX-ZINC00131676

 MMsINC code: MMs00080311
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2N=CN(Cc3ccc(cc3)C(O)=O)C(=O)c2c(C)c1C
InChI:   InChI=1/C16H14N2O3S/c1-9-10(2)22-14-13(9)15(19)18(8-17-14)7-11-3-5-12(6-4-11)16(20)21/h3-6,8H,7H2,1-2H3,(H,20,21)

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)=44.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.15791  SlogP: 3.64534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100837  Sterimol/B1: 2.90379  Sterimol/B2: 3.02994  Sterimol/B3: 5.05665
  Sterimol/B4: 6.26453  Sterimol/L: 15.5493 
 
 Surface and Volume Properties
  Accessible surface: 522.638  Positive charged surface: 291.759  Negative charged surface: 230.879  Volume: 281.625
  Hydrophobic surface: 363.521  Hydrophilic surface: 159.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00080312
ASINEX-ZINC00131676