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


PUBCHEM-ZINC06857649

 MMsINC code: MMs03877923
Type: Neutral
Formula: C15H12N2O2S2
SMILES:   S1\C(=C\c2oc(Sc3ccc(cc3)C)cc2)\C(=O)N=C1N
InChI:   InChI=1/C15H12N2O2S2/c1-9-2-5-11(6-3-9)20-13-7-4-10(19-13)8-12-14(18)17-15(16)21-12/h2-8H,1H3,(H2,16,17,18)/b12-8+

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)=58.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -6.67343  SlogP: 3.66822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942061  Sterimol/B1: 2.17658  Sterimol/B2: 2.94403  Sterimol/B3: 5.43429
  Sterimol/B4: 7.39297  Sterimol/L: 14.8559 
 
 Surface and Volume Properties
  Accessible surface: 533.348  Positive charged surface: 283.871  Negative charged surface: 249.477  Volume: 278
  Hydrophobic surface: 359.667  Hydrophilic surface: 173.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.