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


IFLAB-ZINC04479988

 MMsINC code: MMs02053507
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   S\1c2cc(OC)c(OC)cc2N(C)/C/1=N/C(=O)c1cc2scnc2cc1
InChI:   InChI=1/C18H15N3O3S2/c1-21-12-7-13(23-2)14(24-3)8-16(12)26-18(21)20-17(22)10-4-5-11-15(6-10)25-9-19-11/h4-9H,1-3H3/b20-18-

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)=103.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -5.14732  SlogP: 4.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496875  Sterimol/B1: 2.16229  Sterimol/B2: 2.38806  Sterimol/B3: 2.51292
  Sterimol/B4: 7.38255  Sterimol/L: 19.3548 
 
 Surface and Volume Properties
  Accessible surface: 613.727  Positive charged surface: 414.233  Negative charged surface: 199.494  Volume: 336.875
  Hydrophobic surface: 468.671  Hydrophilic surface: 145.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.