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


ENAMINE-ZINC03486028

 MMsINC code: MMs01468396
Type: Neutral
Formula: C12H15N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NC(=O)N)=O
InChI:   InChI=1/C12H15N3O6S/c1-15(2)22(19,20)9-5-3-8(4-6-9)11(17)21-7-10(16)14-12(13)18/h3-6H,7H2,1-2H3,(H3,13,14,16,18)

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)=29.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.333 g/mol  logS: -2.18726  SlogP: -0.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032304  Sterimol/B1: 2.10543  Sterimol/B2: 2.86313  Sterimol/B3: 4.466
  Sterimol/B4: 6.51575  Sterimol/L: 18.0578 
 
 Surface and Volume Properties
  Accessible surface: 552.15  Positive charged surface: 356.108  Negative charged surface: 196.042  Volume: 273.125
  Hydrophobic surface: 290.731  Hydrophilic surface: 261.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.