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


CHEMBLOCK-ZINC01422110

 MMsINC code: MMs00518951
Type: Neutral
Formula: C19H12N2O2S
SMILES:   S1c2c(C=3OC(N)=C(C#N)C(C=3C1=O)c1ccccc1)cccc2
InChI:   InChI=1/C19H12N2O2S/c20-10-13-15(11-6-2-1-3-7-11)16-17(23-18(13)21)12-8-4-5-9-14(12)24-19(16)22/h1-9,15H,21H2/t15-/m0/s1

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)=68.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.383 g/mol  logS: -5.80073  SlogP: 3.53788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178268  Sterimol/B1: 2.84408  Sterimol/B2: 3.00178  Sterimol/B3: 5.77693
  Sterimol/B4: 7.1679  Sterimol/L: 14.1603 
 
 Surface and Volume Properties
  Accessible surface: 536.145  Positive charged surface: 261.505  Negative charged surface: 274.64  Volume: 301.625
  Hydrophobic surface: 342.563  Hydrophilic surface: 193.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.