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


PUBCHEM-ZINC05800889

 MMsINC code: MMs03392274
Type: Neutral
Formula: C17H15N3O2S
SMILES:   S1c2n(C=C1C)c(\C=C\1/c3cc(OC)ccc3NC/1=O)c(n2)C
InChI:   InChI=1/C17H15N3O2S/c1-9-8-20-15(10(2)18-17(20)23-9)7-13-12-6-11(22-3)4-5-14(12)19-16(13)21/h4-8H,1-3H3,(H,19,21)/b13-7+

Download   format file 
Drug Similarity  |  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)=108.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.52935  SlogP: 3.61682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398778  Sterimol/B1: 2.20741  Sterimol/B2: 2.24527  Sterimol/B3: 6.21164
  Sterimol/B4: 9.01454  Sterimol/L: 12.0306 
 
 Surface and Volume Properties
  Accessible surface: 540.994  Positive charged surface: 329.762  Negative charged surface: 211.231  Volume: 297.375
  Hydrophobic surface: 424.895  Hydrophilic surface: 116.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.