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


IFLAB-ZINC02722050

 MMsINC code: MMs02002036
Type: Neutral
Formula: C19H15N4O3S+
SMILES:   s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C19H14N4O3S/c1-12-7-8-13(11-14(12)23(25)26)19(24)21-18-17(15-5-4-10-27-15)20-16-6-2-3-9-22(16)18/h2-11H,1H3,(H,21,24)/p+1

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)=127.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -6.83258  SlogP: 3.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415466  Sterimol/B1: 2.54279  Sterimol/B2: 3.92394  Sterimol/B3: 6.18491
  Sterimol/B4: 6.90192  Sterimol/L: 15.2005 
 
 Surface and Volume Properties
  Accessible surface: 609.494  Positive charged surface: 305.155  Negative charged surface: 304.339  Volume: 332.625
  Hydrophobic surface: 452.6  Hydrophilic surface: 156.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.