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


IBS-ZINC00495251

 MMsINC code: MMs01739677
Type: Neutral
Formula: C19H12N4S
SMILES:   S1C=2N(c3c1cccc3)C(N)=C(C#N)C(C=2C#N)c1ccccc1
InChI:   InChI=1/C19H12N4S/c20-10-13-17(12-6-2-1-3-7-12)14(11-21)19-23(18(13)22)15-8-4-5-9-16(15)24-19/h1-9,17H,22H2/t17-/m0/s1

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)=97.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -5.45953  SlogP: 3.82517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109836  Sterimol/B1: 3.0407  Sterimol/B2: 5.18484  Sterimol/B3: 5.27617
  Sterimol/B4: 5.73337  Sterimol/L: 15.3326 
 
 Surface and Volume Properties
  Accessible surface: 541.727  Positive charged surface: 261.192  Negative charged surface: 280.535  Volume: 303.375
  Hydrophobic surface: 330.428  Hydrophilic surface: 211.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.