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


AURORAFEINCHEMIE-ZINC03957028

 MMsINC code: MMs00458744
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1ccnc1N1C(=C(C)C(O)=C(c2ccccc2)C1=O)c1ccccc1
InChI:   InChI=1/C21H16N2O2S/c1-14-18(16-10-6-3-7-11-16)23(21-22-12-13-26-21)20(25)17(19(14)24)15-8-4-2-5-9-15/h2-13,24H,1H3

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)=141.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -5.4148  SlogP: 4.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633604  Sterimol/B1: 2.21033  Sterimol/B2: 2.68759  Sterimol/B3: 4.21805
  Sterimol/B4: 9.26774  Sterimol/L: 16.2756 
 
 Surface and Volume Properties
  Accessible surface: 565.424  Positive charged surface: 316.565  Negative charged surface: 248.86  Volume: 333.875
  Hydrophobic surface: 501.095  Hydrophilic surface: 64.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.