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


NCID-ZINC05432500

 MMsINC code: MMs02461401
Type: Neutral
Formula: C9H13N3O3S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)CCCCC
InChI:   InChI=1/C9H13N3O3S/c1-2-3-4-5-7(13)11-9-10-6-8(16-9)12(14)15/h6H,2-5H2,1H3,(H,10,11,13)

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)=22.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -3.91462  SlogP: 2.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155046  Sterimol/B1: 2.37542  Sterimol/B2: 2.37578  Sterimol/B3: 3.42891
  Sterimol/B4: 3.78743  Sterimol/L: 17.2088 
 
 Surface and Volume Properties
  Accessible surface: 462.582  Positive charged surface: 274.007  Negative charged surface: 188.574  Volume: 214.875
  Hydrophobic surface: 288.371  Hydrophilic surface: 174.211
 
 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.