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


NCID-ZINC04715395

 MMsINC code: MMs02396470
Type: Neutral
Formula: C16H20N4O4S
SMILES:   S=C(NCc1ccccc1)c1ncn(C2OC(CO)C(O)C2O)c1N
InChI:   InChI=1/C16H20N4O4S/c17-14-11(15(25)18-6-9-4-2-1-3-5-9)19-8-20(14)16-13(23)12(22)10(7-21)24-16/h1-5,8,10,12-13,16,21-23H,6-7,17H2,(H,18,25)/t10-,12+,13-,16-/m0/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)=115.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -2.78175  SlogP: -0.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550458  Sterimol/B1: 2.99979  Sterimol/B2: 3.55511  Sterimol/B3: 4.00795
  Sterimol/B4: 7.05101  Sterimol/L: 17.8072 
 
 Surface and Volume Properties
  Accessible surface: 618.665  Positive charged surface: 393.229  Negative charged surface: 225.437  Volume: 324
  Hydrophobic surface: 359.055  Hydrophilic surface: 259.61
 
 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


MMs02396471
NCID-ZINC04715395