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


CHEMDIV-ZINC06355270

 MMsINC code: MMs00998493
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CC(C)=C)C=1NC(=O)C(C(OC)=O)C(C=1C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C20H22N2O4S/c1-5-26-14-8-6-13(7-9-14)16-15(10-21)19(27-11-12(2)3)22-18(23)17(16)20(24)25-4/h6-9,16-17H,2,5,11H2,1,3-4H3,(H,22,23)/t16-,17-/m0/s1

Download   format file 
Drug Similarity  |  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)=74.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.67747  SlogP: 3.13238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149585  Sterimol/B1: 2.20103  Sterimol/B2: 3.69958  Sterimol/B3: 6.65871
  Sterimol/B4: 10.1881  Sterimol/L: 16.6624 
 
 Surface and Volume Properties
  Accessible surface: 663.139  Positive charged surface: 423.546  Negative charged surface: 239.593  Volume: 361.625
  Hydrophobic surface: 441.359  Hydrophilic surface: 221.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.