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


NCID-ZINC05808826

 MMsINC code: MMs02498827
Type: Neutral
Formula: C22H15N3O3S
SMILES:   s1c2c(nc1/C(/NC(=O)c1ccccc1)=C\c1cc([N+](=O)[O-])ccc1)cccc2
InChI:   InChI=1/C22H15N3O3S/c26-21(16-8-2-1-3-9-16)23-19(14-15-7-6-10-17(13-15)25(27)28)22-24-18-11-4-5-12-20(18)29-22/h1-14H,(H,23,26)/b19-14-

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)=154.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.446 g/mol  logS: -6.94534  SlogP: 5.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324422  Sterimol/B1: 2.4278  Sterimol/B2: 3.06491  Sterimol/B3: 3.47032
  Sterimol/B4: 11.9715  Sterimol/L: 17.0853 
 
 Surface and Volume Properties
  Accessible surface: 637.523  Positive charged surface: 285.544  Negative charged surface: 351.979  Volume: 358.625
  Hydrophobic surface: 509.285  Hydrophilic surface: 128.238
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.