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


NCID-ZINC04726343

 MMsINC code: MMs02398333
Type: Neutral
Formula: C18H18N4S2
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)CSC(N)=N)C(N)=N
InChI:   InChI=1/C18H18N4S2/c19-17(20)23-9-15-11-5-1-2-6-12(11)16(10-24-18(21)22)14-8-4-3-7-13(14)15/h1-8H,9-10H2,(H3,19,20)(H3,21,22)

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)=41.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -8.14208  SlogP: 4.77914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491214  Sterimol/B1: 1.87575  Sterimol/B2: 4.76969  Sterimol/B3: 6.02086
  Sterimol/B4: 6.0313  Sterimol/L: 17.5158 
 
 Surface and Volume Properties
  Accessible surface: 578.832  Positive charged surface: 317.809  Negative charged surface: 243.686  Volume: 328.5
  Hydrophobic surface: 286.678  Hydrophilic surface: 292.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.