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


PUBCHEM-ZINC04672879

 MMsINC code: MMs03151704
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(C(C)C)c1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C12H16N4O4S/c1-7(2)21-9-6-8(13-4-3-5-17)12(16(18)19)11-10(9)14-20-15-11/h6-7,13,17H,3-5H2,1-2H3

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)=112.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -4.10127  SlogP: 2.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724558  Sterimol/B1: 2.17097  Sterimol/B2: 3.56486  Sterimol/B3: 4.25181
  Sterimol/B4: 8.77717  Sterimol/L: 13.3703 
 
 Surface and Volume Properties
  Accessible surface: 519.21  Positive charged surface: 292.836  Negative charged surface: 226.373  Volume: 266.75
  Hydrophobic surface: 219.806  Hydrophilic surface: 299.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.