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


IBS-ZINC00056827

 MMsINC code: MMs01729099
Type: Neutral
Formula: C12H12N2S2
SMILES:   S(Sc1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2

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)=58.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -4.7757  SlogP: 3.6504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140556  Sterimol/B1: 2.7496  Sterimol/B2: 3.64813  Sterimol/B3: 4.51608
  Sterimol/B4: 4.7462  Sterimol/L: 13.1194 
 
 Surface and Volume Properties
  Accessible surface: 458.077  Positive charged surface: 245.121  Negative charged surface: 212.957  Volume: 233.5
  Hydrophobic surface: 333.674  Hydrophilic surface: 124.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.