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


ENAMINE-ZINC03359307

 MMsINC code: MMs01394851
Type: Neutral
Formula: C20H15N3O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C=2C=CC(=O)NC=2)cc1)C
InChI:   InChI=1/C20H15N3O2S/c1-12-2-8-16-17(10-12)26-20(23-16)13-3-6-15(7-4-13)22-19(25)14-5-9-18(24)21-11-14/h2-11H,1H3,(H,21,24)(H,22,25)

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)=91.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -6.54105  SlogP: 3.78012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068006  Sterimol/B1: 2.52109  Sterimol/B2: 2.74443  Sterimol/B3: 4.001
  Sterimol/B4: 4.31451  Sterimol/L: 21.7647 
 
 Surface and Volume Properties
  Accessible surface: 616.829  Positive charged surface: 317.175  Negative charged surface: 299.654  Volume: 328.875
  Hydrophobic surface: 473.76  Hydrophilic surface: 143.069
 
 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: no related molecules available.