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


ASINEX-ZINC00830067

 MMsINC code: MMs00185073
Type: Neutral
Formula: C20H13N3O4S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc([N+](=O)[O-])ccc3)ccc1O)cccc2
InChI:   InChI=1/C20H13N3O4S/c24-17-9-8-13(21-19(25)12-4-3-5-14(10-12)23(26)27)11-15(17)20-22-16-6-1-2-7-18(16)28-20/h1-11,24H,(H,21,25)

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)=114.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.407 g/mol  logS: -7.15392  SlogP: 4.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138603  Sterimol/B1: 2.90043  Sterimol/B2: 3.16505  Sterimol/B3: 4.06316
  Sterimol/B4: 7.73577  Sterimol/L: 18.4774 
 
 Surface and Volume Properties
  Accessible surface: 621.462  Positive charged surface: 292.702  Negative charged surface: 328.76  Volume: 337.875
  Hydrophobic surface: 446.177  Hydrophilic surface: 175.285
 
 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.