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


PUBCHEM-ZINC06416766

MMsINC code: MMs03717830

Type: Neutral
Formula: C14H20N2O5S2
SMILES:   S1CCCC1CC(=O)NC(C(O)=O)C1SCC(C)C(=N1)C(O)=O
InChI:   InChI=1/C14H20N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h7-8,11-12H,2-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t7-,8+,11-,12+/m0/s1

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)=89.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.455 g/mol  logS: -2.71223  SlogP: 1.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536096  Sterimol/B1: 3.12539  Sterimol/B2: 3.35319  Sterimol/B3: 3.78506
  Sterimol/B4: 8.00512  Sterimol/L: 16.137 
 
 Surface and Volume Properties
  Accessible surface: 578.614  Positive charged surface: 395.032  Negative charged surface: 183.581  Volume: 309.375
  Hydrophobic surface: 305.211  Hydrophilic surface: 273.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03717831
PUBCHEM-ZINC06416766