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


ASINEX-ZINC04351047

 MMsINC code: MMs00326697
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)CO)c1ccc(cc1)C
InChI:   InChI=1/C14H20N2O5S/c1-7-2-4-8(5-3-7)13-15-16-14(22-13)12(21)11(20)10(19)9(18)6-17/h2-5,9-12,14,16-21H,6H2,1H3/t9-,10-,11-,12+,14-/m1/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)=138.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.02048  SlogP: -1.24498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030998  Sterimol/B1: 2.57773  Sterimol/B2: 2.77639  Sterimol/B3: 3.55112
  Sterimol/B4: 6.3601  Sterimol/L: 18.2102 
 
 Surface and Volume Properties
  Accessible surface: 560.121  Positive charged surface: 355.14  Negative charged surface: 204.981  Volume: 294.125
  Hydrophobic surface: 320.577  Hydrophilic surface: 239.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.