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


PUBCHEM-ZINC04622071

 MMsINC code: MMs03142735
Type: Neutral
Formula: C19H18N6O3S
SMILES:   S(C#N)c1ccc(Nc2cc(N3CCCCCC3)c3nonc3c2[N+](=O)[O-])cc1
InChI:   InChI=1/C19H18N6O3S/c20-12-29-14-7-5-13(6-8-14)21-15-11-16(24-9-3-1-2-4-10-24)17-18(23-28-22-17)19(15)25(26)27/h5-8,11,21H,1-4,9-10H2

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)=218.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.458 g/mol  logS: -6.58814  SlogP: 4.82818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131783  Sterimol/B1: 2.54833  Sterimol/B2: 5.30165  Sterimol/B3: 5.61666
  Sterimol/B4: 7.06232  Sterimol/L: 14.9449 
 
 Surface and Volume Properties
  Accessible surface: 627.036  Positive charged surface: 320.714  Negative charged surface: 306.322  Volume: 355.625
  Hydrophobic surface: 365.922  Hydrophilic surface: 261.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.