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


PUBCHEM-ZINC06565492

 MMsINC code: MMs03800391
Type: Neutral
Formula: C19H13N5O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H13N5O2S/c1-10-5-4-8-24-15(10)22-17-11(18(24)26)9-14(27-17)16(25)23-19-20-12-6-2-3-7-13(12)21-19/h2-9H,1H3,(H2,20,21,23,25)

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)=48.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.412 g/mol  logS: -6.139  SlogP: 3.8361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131894  Sterimol/B1: 1.969  Sterimol/B2: 2.37265  Sterimol/B3: 2.37744
  Sterimol/B4: 7.03168  Sterimol/L: 20.1902 
 
 Surface and Volume Properties
  Accessible surface: 608.73  Positive charged surface: 308.063  Negative charged surface: 300.667  Volume: 327.5
  Hydrophobic surface: 458.205  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.