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


PUBCHEM-ZINC00968625

 MMsINC code: MMs02746204
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C18H15N3O2S/c1-12-5-4-6-13(11-12)16(22)20-15-8-3-2-7-14(15)17(23)21-18-19-9-10-24-18/h2-11H,1H3,(H,20,22)(H,19,21,23)

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)=89.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.27015  SlogP: 3.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180801  Sterimol/B1: 2.51848  Sterimol/B2: 3.54088  Sterimol/B3: 5.85084
  Sterimol/B4: 7.28354  Sterimol/L: 16.5607 
 
 Surface and Volume Properties
  Accessible surface: 567.443  Positive charged surface: 316.521  Negative charged surface: 250.923  Volume: 308.875
  Hydrophobic surface: 479.935  Hydrophilic surface: 87.508
 
 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.