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


PUBCHEM-ZINC00649673

 MMsINC code: MMs02720246
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1\N=C\c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H16N4O2S/c1-13(24)22-15-8-6-14(7-9-15)12-21-17-5-3-2-4-16(17)18(25)23-19-20-10-11-26-19/h2-12H,1H3,(H,22,24)(H,20,23,25)/b21-12+

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)=96.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -4.96043  SlogP: 4.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255686  Sterimol/B1: 2.42387  Sterimol/B2: 3.73233  Sterimol/B3: 5.8114
  Sterimol/B4: 7.90754  Sterimol/L: 16.3457 
 
 Surface and Volume Properties
  Accessible surface: 627.965  Positive charged surface: 371.919  Negative charged surface: 256.046  Volume: 336.125
  Hydrophobic surface: 504.2  Hydrophilic surface: 123.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.