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


NCID-ZINC01595768

 MMsINC code: MMs02249995
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(=O)(=O)(NNC(C=C(C)C)=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15N3O4S/c1-9(2)8-10(3)13-14-20(18,19)12-6-4-11(5-7-12)15(16)17/h4-8,13-14H,3H2,1-2H3

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)=116.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -3.71183  SlogP: 1.8576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782354  Sterimol/B1: 3.29437  Sterimol/B2: 3.45837  Sterimol/B3: 3.58582
  Sterimol/B4: 6.84084  Sterimol/L: 13.4455 
 
 Surface and Volume Properties
  Accessible surface: 496.077  Positive charged surface: 221.067  Negative charged surface: 275.01  Volume: 258.5
  Hydrophobic surface: 288.158  Hydrophilic surface: 207.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.