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


MAYBRIDGE-ZINC04300119

 MMsINC code: MMs02163750
Type: Neutral
Formula: C12H17N3O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C12H17N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(21(13,18)19)5-12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3,(H2,13,18,19)/t8-,9-/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)=116.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.35 g/mol  logS: -3.27503  SlogP: 0.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136073  Sterimol/B1: 2.36414  Sterimol/B2: 3.38137  Sterimol/B3: 4.76808
  Sterimol/B4: 6.27273  Sterimol/L: 14.3829 
 
 Surface and Volume Properties
  Accessible surface: 501.452  Positive charged surface: 285.09  Negative charged surface: 216.362  Volume: 261.125
  Hydrophobic surface: 249.507  Hydrophilic surface: 251.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02163751
MAYBRIDGE-ZINC04300119