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


ENAMINE-ZINC03353279

 MMsINC code: MMs01390976
Type: Neutral
Formula: C22H24N2O7S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2oc3c(cccc3)c2COC(C)C)C)cc1
InChI:   InChI=1/C22H24N2O7S/c1-13(2)29-12-18-17-6-4-5-7-19(17)31-20(18)22(26)30-14(3)21(25)24-15-8-10-16(11-9-15)32(23,27)28/h4-11,13-14H,12H2,1-3H3,(H,24,25)(H2,23,27,28)/t14-/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)=73.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.507 g/mol  logS: -6.68573  SlogP: 3.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031994  Sterimol/B1: 2.54062  Sterimol/B2: 3.79952  Sterimol/B3: 4.81548
  Sterimol/B4: 9.27831  Sterimol/L: 20.6772 
 
 Surface and Volume Properties
  Accessible surface: 758.653  Positive charged surface: 433.818  Negative charged surface: 320.297  Volume: 409.875
  Hydrophobic surface: 482.913  Hydrophilic surface: 275.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01390977
ENAMINE-ZINC03353279