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


CHEMSTAR-ZINC00439527

 MMsINC code: MMs01075125
Type: Neutral
Formula: C12H11N3O5S
SMILES:   S(=O)(=O)(N\N=C\c1oc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C12H11N3O5S/c1-9-2-5-11(6-3-9)21(18,19)14-13-8-10-4-7-12(20-10)15(16)17/h2-8,14H,1H3/b13-8+

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)=99.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -4.83962  SlogP: 1.80862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962213  Sterimol/B1: 2.54722  Sterimol/B2: 2.75598  Sterimol/B3: 5.0571
  Sterimol/B4: 7.78634  Sterimol/L: 14.005 
 
 Surface and Volume Properties
  Accessible surface: 531.74  Positive charged surface: 243.187  Negative charged surface: 288.553  Volume: 256.375
  Hydrophobic surface: 312.643  Hydrophilic surface: 219.097
 
 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.