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


ENAMINE-ZINC05894405

 MMsINC code: MMs01644554
Type: Neutral
Formula: C18H16N4O5S
SMILES:   s1ccc(C#N)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C18H16N4O5S/c19-10-13-5-8-28-17(13)20-16(23)11-27-18(24)12-3-4-14(15(9-12)22(25)26)21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,11H2,(H,20,23)

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)=165.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.415 g/mol  logS: -5.349  SlogP: 2.92368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197789  Sterimol/B1: 3.29297  Sterimol/B2: 3.46251  Sterimol/B3: 5.181
  Sterimol/B4: 5.86551  Sterimol/L: 19.3625 
 
 Surface and Volume Properties
  Accessible surface: 646.004  Positive charged surface: 355.094  Negative charged surface: 290.91  Volume: 342.875
  Hydrophobic surface: 407.855  Hydrophilic surface: 238.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.