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


ENAMINE-ZINC03565941

 MMsINC code: MMs01511387
Type: Neutral
Formula: C14H12N4O2S
SMILES:   s1ccnc1NC(=O)CCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C14H12N4O2S/c19-12(18-14-15-7-8-21-14)6-5-11-16-10-4-2-1-3-9(10)13(20)17-11/h1-4,7-8H,5-6H2,(H,15,18,19)(H,16,17,20)

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)=33.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -3.42309  SlogP: 2.3354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051473  Sterimol/B1: 2.37477  Sterimol/B2: 2.37551  Sterimol/B3: 3.53653
  Sterimol/B4: 5.69653  Sterimol/L: 17.6804 
 
 Surface and Volume Properties
  Accessible surface: 522.457  Positive charged surface: 314.115  Negative charged surface: 208.342  Volume: 263
  Hydrophobic surface: 368.074  Hydrophilic surface: 154.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.