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


IBS-ZINC02216936

 MMsINC code: MMs01805862
Type: Neutral
Formula: C21H20N2O6S
SMILES:   S1(=O)(=O)CC(NC(=O)\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C#N)C
C1
InChI:   InChI=1/C21H20N2O6S/c1-2-28-21(25)15-5-3-14(4-6-15)19-8-7-18(29-19)11-16(12-22)20(24)23-17-9-10-30(26,27)13-17/h3-8,11,17H,2,9-10,13H2,1H3,(H,23,24)/b16-11+/t17-/m1/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)=60.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.465 g/mol  logS: -5.74126  SlogP: 2.33358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142567  Sterimol/B1: 3.47991  Sterimol/B2: 3.61951  Sterimol/B3: 3.63565
  Sterimol/B4: 6.98382  Sterimol/L: 23.4094 
 
 Surface and Volume Properties
  Accessible surface: 707.847  Positive charged surface: 391.276  Negative charged surface: 316.571  Volume: 380.625
  Hydrophobic surface: 486.167  Hydrophilic surface: 221.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.