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


ENAMINE-ZINC03232767

 MMsINC code: MMs01319987
Type: Neutral
Formula: C16H18N4O6S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C16H18N4O6S/c1-8-4-5-10(27-8)14(23)18-6-11(22)26-7-9(21)12-13(17)19(2)16(25)20(3)15(12)24/h4-5H,6-7,17H2,1-3H3,(H,18,23)

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)=35.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.408 g/mol  logS: -3.05683  SlogP: -0.40728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00584367  Sterimol/B1: 2.52859  Sterimol/B2: 2.66324  Sterimol/B3: 3.05901
  Sterimol/B4: 6.66136  Sterimol/L: 20.7068 
 
 Surface and Volume Properties
  Accessible surface: 638.739  Positive charged surface: 415.03  Negative charged surface: 223.709  Volume: 335
  Hydrophobic surface: 411.834  Hydrophilic surface: 226.905
 
 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.