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


CHEMDIV-ZINC05032093

 MMsINC code: MMs00980786
Type: Neutral
Formula: C17H14N4OS
SMILES:   S1c2n(N=C1\C=C\c1ccc(cc1)C)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H14N4OS/c1-11-3-5-13(6-4-11)7-8-15-20-21-16(18-19-17(21)23-15)14-9-10-22-12(14)2/h3-10H,1-2H3/b8-7+

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)=91.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -6.993  SlogP: 4.13564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033768  Sterimol/B1: 2.50896  Sterimol/B2: 2.51248  Sterimol/B3: 4.28018
  Sterimol/B4: 5.86861  Sterimol/L: 19.0417 
 
 Surface and Volume Properties
  Accessible surface: 573.695  Positive charged surface: 265.29  Negative charged surface: 308.405  Volume: 301.75
  Hydrophobic surface: 492.609  Hydrophilic surface: 81.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.