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


ENAMINE-ZINC01481386

 MMsINC code: MMs01242003
Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1cccc1C1N(C(=O)C(O)=C1C(=O)c1ccccc1)c1nc(ccc1)C
InChI:   InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(15-10-6-12-27-15)17(20(25)21(23)26)19(24)14-8-3-2-4-9-14/h2-12,18,25H,1H3/t18-/m1/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)=83.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.85964  SlogP: 4.32992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176702  Sterimol/B1: 2.6461  Sterimol/B2: 4.13909  Sterimol/B3: 4.81991
  Sterimol/B4: 7.87706  Sterimol/L: 16.0889 
 
 Surface and Volume Properties
  Accessible surface: 609.255  Positive charged surface: 316.805  Negative charged surface: 292.45  Volume: 345.375
  Hydrophobic surface: 494.737  Hydrophilic surface: 114.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01242002
ENAMINE-ZINC01481386