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


PUBCHEM-ZINC02391018

 MMsINC code: MMs02887048
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(NC(C(CC)C)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O4S/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18/h4-8,11,13H,3H2,1-2H3,(H,15,16)/t8-,11-/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)=89.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -4.13561  SlogP: 2.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716589  Sterimol/B1: 3.1254  Sterimol/B2: 3.45819  Sterimol/B3: 3.73055
  Sterimol/B4: 6.07769  Sterimol/L: 14.7399 
 
 Surface and Volume Properties
  Accessible surface: 487.448  Positive charged surface: 268.632  Negative charged surface: 218.815  Volume: 253.75
  Hydrophobic surface: 317.297  Hydrophilic surface: 170.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02887049
PUBCHEM-ZINC02391018