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


NCID-ZINC01649842

 MMsINC code: MMs02289721
Type: Neutral
Formula: C17H14N4O3S
SMILES:   S1C=2N(C(\N=C\OCC)=C1C#N)C(=O)/C(/N=2)=C/c1ccc(OC)cc1
InChI:   InChI=1/C17H14N4O3S/c1-3-24-10-19-15-14(9-18)25-17-20-13(16(22)21(15)17)8-11-4-6-12(23-2)7-5-11/h4-8,10H,3H2,1-2H3/b13-8+,19-10+

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)=94.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -5.07534  SlogP: 2.73858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684308  Sterimol/B1: 1.969  Sterimol/B2: 3.26259  Sterimol/B3: 3.90499
  Sterimol/B4: 10.0134  Sterimol/L: 14.5687 
 
 Surface and Volume Properties
  Accessible surface: 612.608  Positive charged surface: 365.819  Negative charged surface: 246.789  Volume: 316.75
  Hydrophobic surface: 370.06  Hydrophilic surface: 242.548
 
 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.