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


IBS-ZINC04688244

 MMsINC code: MMs01888825
Type: Neutral
Formula: C12H18N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H18N4O4S/c1-13-11-9-10(3-4-12(11)16(17)18)14-5-7-15(8-6-14)21(2,19)20/h3-4,9,13H,5-8H2,1-2H3

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)=140.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.366 g/mol  logS: -1.93186  SlogP: 0.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450697  Sterimol/B1: 2.13118  Sterimol/B2: 3.04656  Sterimol/B3: 4.13122
  Sterimol/B4: 7.24487  Sterimol/L: 15.989 
 
 Surface and Volume Properties
  Accessible surface: 519.975  Positive charged surface: 322.258  Negative charged surface: 197.717  Volume: 269.5
  Hydrophobic surface: 355.74  Hydrophilic surface: 164.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.