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


ENAMINE-ZINC05126790

 MMsINC code: MMs01590285
Type: Neutral
Formula: C12H13N5O2S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)N)c1nncn1C
InChI:   InChI=1/C12H13N5O2S/c1-17-7-14-16-12(17)20-6-10(18)15-9-5-3-2-4-8(9)11(13)19/h2-5,7H,6H2,1H3,(H2,13,19)(H,15,18)

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)=58.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -3.74908  SlogP: 1.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143885  Sterimol/B1: 2.56883  Sterimol/B2: 3.35454  Sterimol/B3: 3.77669
  Sterimol/B4: 5.93702  Sterimol/L: 15.8057 
 
 Surface and Volume Properties
  Accessible surface: 512.597  Positive charged surface: 326.947  Negative charged surface: 185.65  Volume: 255.5
  Hydrophobic surface: 306.56  Hydrophilic surface: 206.037
 
 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.