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


ENAMINE-ZINC03231087

 MMsINC code: MMs01319132
Type: Neutral
Formula: C22H25N3O8S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NC(C(O)c1ccc([N+](=O)
[O-])cc1)CO
InChI:   InChI=1/C22H25N3O8S/c26-15-20(22(28)17-4-6-18(7-5-17)25(29)30)23-21(27)10-3-16-1-8-19(9-2-16)34(31,32)24-11-13-33-14-12-24/h1-10,20,22,26,28H,11-15H2,(H,23,27)/b10-3+/t20-,22+/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)=120.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.521 g/mol  logS: -4.39492  SlogP: 0.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635802  Sterimol/B1: 2.46097  Sterimol/B2: 5.77496  Sterimol/B3: 6.72495
  Sterimol/B4: 7.14527  Sterimol/L: 19.2713 
 
 Surface and Volume Properties
  Accessible surface: 758.441  Positive charged surface: 430.339  Negative charged surface: 328.102  Volume: 425.5
  Hydrophobic surface: 495.418  Hydrophilic surface: 263.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.