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


ENAMINE-ZINC06847405

 MMsINC code: MMs01704370
Type: Neutral
Formula: C17H16N4O4S
SMILES:   s1c2c(nc1C(N(C(=O)CN1C=C([N+](=O)[O-])C=CC1=O)C)C)cccc2
InChI:   InChI=1/C17H16N4O4S/c1-11(17-18-13-5-3-4-6-14(13)26-17)19(2)16(23)10-20-9-12(21(24)25)7-8-15(20)22/h3-9,11H,10H2,1-2H3/t11-/m0/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)=110.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.08923  SlogP: 2.4277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088888  Sterimol/B1: 2.08333  Sterimol/B2: 2.69854  Sterimol/B3: 4.85413
  Sterimol/B4: 8.83449  Sterimol/L: 16.2144 
 
 Surface and Volume Properties
  Accessible surface: 599.006  Positive charged surface: 298.758  Negative charged surface: 300.248  Volume: 320.625
  Hydrophobic surface: 404.802  Hydrophilic surface: 194.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.