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


ENAMINE-ZINC04864630

 MMsINC code: MMs01559174
Type: Neutral
Formula: C15H13N5OS
SMILES:   s1cccc1-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1ccncc1
InChI:   InChI=1/C15H13N5OS/c1-10(11-4-6-16-7-5-11)17-20-15(21)13-9-12(18-19-13)14-3-2-8-22-14/h2-9H,1H3,(H,18,19)(H,20,21)/b17-10+

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)=80.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.369 g/mol  logS: -3.19286  SlogP: 2.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00186934  Sterimol/B1: 1.97119  Sterimol/B2: 2.19274  Sterimol/B3: 2.51189
  Sterimol/B4: 6.44055  Sterimol/L: 19.2592 
 
 Surface and Volume Properties
  Accessible surface: 550.401  Positive charged surface: 306.096  Negative charged surface: 244.304  Volume: 282
  Hydrophobic surface: 417.222  Hydrophilic surface: 133.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.