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


IBS-ZINC06756295

 MMsINC code: MMs01968079
Type: Neutral
Formula: C18H21N5S2
SMILES:   s1c(nc(C)c1/C(=N\Nc1scc(n1)C)/C)-c1cc(ncc1)CCC
InChI:   InChI=1/C18H21N5S2/c1-5-6-15-9-14(7-8-19-15)17-21-12(3)16(25-17)13(4)22-23-18-20-11(2)10-24-18/h7-10H,5-6H2,1-4H3,(H,20,23)/b22-13+

Download   format file 
Drug Similarity  |  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)=82.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.533 g/mol  logS: -4.89167  SlogP: 5.06701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997792  Sterimol/B1: 2.5573  Sterimol/B2: 2.59062  Sterimol/B3: 3.42831
  Sterimol/B4: 7.22251  Sterimol/L: 21.3432 
 
 Surface and Volume Properties
  Accessible surface: 667.473  Positive charged surface: 424.055  Negative charged surface: 243.418  Volume: 355.625
  Hydrophobic surface: 569.842  Hydrophilic surface: 97.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.