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


ENAMINE-ZINC03455699

 MMsINC code: MMs01453800
Type: Neutral
Formula: C14H15N3OS2
SMILES:   S1CCN=C1NC(=O)CCCc1sc2c(n1)cccc2
InChI:   InChI=1/C14H15N3OS2/c18-12(17-14-15-8-9-19-14)6-3-7-13-16-10-4-1-2-5-11(10)20-13/h1-2,4-5H,3,6-9H2,(H,15,17,18)

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)=36.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -3.87186  SlogP: 2.83797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404  Sterimol/B1: 2.85311  Sterimol/B2: 3.05757  Sterimol/B3: 4.77018
  Sterimol/B4: 5.3247  Sterimol/L: 18.1436 
 
 Surface and Volume Properties
  Accessible surface: 553.265  Positive charged surface: 354.797  Negative charged surface: 198.468  Volume: 276.5
  Hydrophobic surface: 423.565  Hydrophilic surface: 129.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.