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


ENAMINE-ZINC05560505

 MMsINC code: MMs01623505
Type: Neutral
Formula: C14H22N4O3S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)NN2CCOCC2)c(cc1)C
InChI:   InChI=1/C14H22N4O3S2/c1-11-4-5-12(23(19,20)17(2)3)10-13(11)15-14(22)16-18-6-8-21-9-7-18/h4-5,10H,6-9H2,1-3H3,(H2,15,16,22)

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)=84.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.487 g/mol  logS: -2.60164  SlogP: 0.77892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076446  Sterimol/B1: 2.29252  Sterimol/B2: 3.2613  Sterimol/B3: 4.25449
  Sterimol/B4: 7.73745  Sterimol/L: 15.8264 
 
 Surface and Volume Properties
  Accessible surface: 576.412  Positive charged surface: 409.373  Negative charged surface: 167.038  Volume: 320.25
  Hydrophobic surface: 444.133  Hydrophilic surface: 132.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.