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


ENAMINE-ZINC03277576

 MMsINC code: MMs01346067
Type: Neutral
Formula: C17H12N4S2
SMILES:   s1cccc1-c1nn(cc1\C=C(\C(=S)N)/C#N)-c1ccccc1
InChI:   InChI=1/C17H12N4S2/c18-10-12(17(19)22)9-13-11-21(14-5-2-1-3-6-14)20-16(13)15-7-4-8-23-15/h1-9,11H,(H2,19,22)/b12-9+

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)=94.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.443 g/mol  logS: -5.75481  SlogP: 3.79388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136309  Sterimol/B1: 3.10608  Sterimol/B2: 3.11032  Sterimol/B3: 6.41044
  Sterimol/B4: 6.67526  Sterimol/L: 15.0247 
 
 Surface and Volume Properties
  Accessible surface: 565.758  Positive charged surface: 240.776  Negative charged surface: 324.982  Volume: 306.125
  Hydrophobic surface: 362.657  Hydrophilic surface: 203.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.