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


PUBCHEM-ZINC02830773

 MMsINC code: MMs02933251
Type: Neutral
Formula: C12H10N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CC)C1=O
InChI:   InChI=1/C12H10N2O5S/c1-2-13-11(16)10(20-12(13)17)6-7-5-8(14(18)19)3-4-9(7)15/h3-6,15H,2H2,1H3/b10-6-

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)=69.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.287 g/mol  logS: -3.74016  SlogP: 2.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271555  Sterimol/B1: 2.27773  Sterimol/B2: 3.54861  Sterimol/B3: 4.52361
  Sterimol/B4: 5.36198  Sterimol/L: 14.4214 
 
 Surface and Volume Properties
  Accessible surface: 469.089  Positive charged surface: 222.377  Negative charged surface: 246.712  Volume: 237.25
  Hydrophobic surface: 225.699  Hydrophilic surface: 243.39
 
 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.