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


PUBCHEM-ZINC06169530

 MMsINC code: MMs03577898
Type: Neutral
Formula: C14H18N4O2S2
SMILES:   S1\C(=N\c2sccn2)\N(C)C(=O)C1CC(=O)NC1CCCC1
InChI:   InChI=1/C14H18N4O2S2/c1-18-12(20)10(8-11(19)16-9-4-2-3-5-9)22-14(18)17-13-15-6-7-21-13/h6-7,9-10H,2-5,8H2,1H3,(H,16,19)/b17-14+/t10-/m1/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)=45.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.456 g/mol  logS: -3.64152  SlogP: 2.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396552  Sterimol/B1: 2.41391  Sterimol/B2: 3.13768  Sterimol/B3: 4.31076
  Sterimol/B4: 4.9676  Sterimol/L: 18.0931 
 
 Surface and Volume Properties
  Accessible surface: 561.607  Positive charged surface: 351.139  Negative charged surface: 210.468  Volume: 299.125
  Hydrophobic surface: 412.293  Hydrophilic surface: 149.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.