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


CHEMBRIDGE-ZINC00466555

 MMsINC code: MMs00624952
Type: Neutral
Formula: C14H19N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)N(CC)CC
InChI:   InChI=1/C14H19N3OS2/c1-4-17(5-2)13(18)11-9(3)15-14(19)16-12(11)10-7-6-8-20-10/h6-8,12H,4-5H2,1-3H3,(H2,15,16,19)/t12-/m0/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)=28.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.458 g/mol  logS: -3.8537  SlogP: 2.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21354  Sterimol/B1: 2.80012  Sterimol/B2: 4.78183  Sterimol/B3: 5.77197
  Sterimol/B4: 6.55265  Sterimol/L: 12.0258 
 
 Surface and Volume Properties
  Accessible surface: 513.875  Positive charged surface: 285.096  Negative charged surface: 228.779  Volume: 292.625
  Hydrophobic surface: 345.44  Hydrophilic surface: 168.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.