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


ASINEX-ZINC00662740

 MMsINC code: MMs00146677
Type: Neutral
Formula: C24H20N2O3S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\C=C\c1cccc
c1
InChI:   InChI=1/C24H20N2O3S/c1-16-20(23(28)29-2)21(18-13-7-4-8-14-18)26-22(27)19(30-24(26)25-16)15-9-12-17-10-5-3-6-11-17/h3-15,21H,1-2H3/b12-9+,19-15-/t21-/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)=86.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.81194  SlogP: 4.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438741  Sterimol/B1: 2.39721  Sterimol/B2: 3.83779  Sterimol/B3: 4.0486
  Sterimol/B4: 9.22587  Sterimol/L: 19.7703 
 
 Surface and Volume Properties
  Accessible surface: 681.67  Positive charged surface: 388.704  Negative charged surface: 292.966  Volume: 392.875
  Hydrophobic surface: 576.437  Hydrophilic surface: 105.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.