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


ENAMINE-ZINC03405985

 MMsINC code: MMs01422786
Type: Neutral
Formula: C14H12N4O2S
SMILES:   s1c(cnc1NC(=O)CN1C=Nc2c(cccc2)C1=O)C
InChI:   InChI=1/C14H12N4O2S/c1-9-6-15-14(21-9)17-12(19)7-18-8-16-11-5-3-2-4-10(11)13(18)20/h2-6,8H,7H2,1H3,(H,15,17,19)

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)=43.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -3.76293  SlogP: 2.20582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652005  Sterimol/B1: 2.63175  Sterimol/B2: 3.69636  Sterimol/B3: 3.96641
  Sterimol/B4: 5.47693  Sterimol/L: 17.0896 
 
 Surface and Volume Properties
  Accessible surface: 522.792  Positive charged surface: 318.23  Negative charged surface: 204.562  Volume: 265.375
  Hydrophobic surface: 389.246  Hydrophilic surface: 133.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.