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


MAYBRIDGE-ZINC00132108

 MMsINC code: MMs02137564
Type: Neutral
Formula: C18H13N3S2
SMILES:   S(c1nc(nc(SC)c1C#N)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H13N3S2/c1-22-17-15(12-19)18(23-14-10-6-3-7-11-14)21-16(20-17)13-8-4-2-5-9-13/h2-11H,1H3

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)=52.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -7.81351  SlogP: 4.88838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947568  Sterimol/B1: 2.99557  Sterimol/B2: 3.48601  Sterimol/B3: 4.87694
  Sterimol/B4: 9.17995  Sterimol/L: 14.1314 
 
 Surface and Volume Properties
  Accessible surface: 569.954  Positive charged surface: 263.482  Negative charged surface: 301.257  Volume: 313.625
  Hydrophobic surface: 414.944  Hydrophilic surface: 155.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.