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


PUBCHEM-ZINC02036171

 MMsINC code: MMs02861239
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C/2\OC(CCC\2)CO)cc1
InChI:   InChI=1/C12H16N2O4S/c13-19(16,17)11-6-4-9(5-7-11)14-12-3-1-2-10(8-15)18-12/h4-7,10,15H,1-3,8H2,(H2,13,16,17)/b14-12+/t10-/m1/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)=33.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.37571  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721512  Sterimol/B1: 2.097  Sterimol/B2: 2.40723  Sterimol/B3: 4.38402
  Sterimol/B4: 5.81058  Sterimol/L: 15.2146 
 
 Surface and Volume Properties
  Accessible surface: 504.096  Positive charged surface: 312.559  Negative charged surface: 191.537  Volume: 243.875
  Hydrophobic surface: 290.592  Hydrophilic surface: 213.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02861240
PUBCHEM-ZINC02036171