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


PUBCHEM-ZINC06016128

 MMsINC code: MMs03491882
Type: Neutral
Formula: C21H18N2O5S2
SMILES:   S1\C(=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)\C(=O)N(CC=C)C1
=S
InChI:   InChI=1/C21H18N2O5S2/c1-2-11-22-20(24)19(30-21(22)29)14-15-3-7-17(8-4-15)27-12-13-28-18-9-5-16(6-10-18)23(25)26/h2-10,14H,1,11-13H2/b19-14+

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)=112.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.516 g/mol  logS: -7.41951  SlogP: 4.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199355  Sterimol/B1: 2.15447  Sterimol/B2: 2.42454  Sterimol/B3: 3.67309
  Sterimol/B4: 8.69645  Sterimol/L: 23.2034 
 
 Surface and Volume Properties
  Accessible surface: 722.184  Positive charged surface: 343.385  Negative charged surface: 378.798  Volume: 390.625
  Hydrophobic surface: 447.025  Hydrophilic surface: 275.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.