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


ENAMINE-ZINC03277946

 MMsINC code: MMs01346279
Type: Ionized
Formula: C20H17N2O4S-
SMILES:   S(CC(=O)[O-])C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1Cc1ccccc1
InChI:   InChI=1/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/p-1/b17-11+

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)=65.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -5.74972  SlogP: 2.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651577  Sterimol/B1: 3.61833  Sterimol/B2: 3.85739  Sterimol/B3: 5.86547
  Sterimol/B4: 7.02176  Sterimol/L: 17.2587 
 
 Surface and Volume Properties
  Accessible surface: 647.566  Positive charged surface: 380.631  Negative charged surface: 266.935  Volume: 352.625
  Hydrophobic surface: 489.972  Hydrophilic surface: 157.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01346278
ENAMINE-ZINC03277946