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


NCID-ZINC05812889

 MMsINC code: MMs02501839
Type: Neutral
Formula: C11H18N4O5S
SMILES:   S(C)C1=NC(NC2OCC(O)C(O)C2O)=C(N)C(=O)N1C
InChI:   InChI=1/C11H18N4O5S/c1-15-10(19)5(12)8(14-11(15)21-2)13-9-7(18)6(17)4(16)3-20-9/h4,6-7,9,13,16-18H,3,12H2,1-2H3/t4-,6-,7-,9-/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)=71.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.354 g/mol  logS: -1.05165  SlogP: -2.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890396  Sterimol/B1: 3.82296  Sterimol/B2: 3.85087  Sterimol/B3: 4.87814
  Sterimol/B4: 5.91033  Sterimol/L: 14.1873 
 
 Surface and Volume Properties
  Accessible surface: 498.953  Positive charged surface: 357.449  Negative charged surface: 141.504  Volume: 267.375
  Hydrophobic surface: 225.896  Hydrophilic surface: 273.057
 
 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: no related molecules available.