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


NCID-ZINC05742805

 MMsINC code: MMs02493696
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO)N
InChI:   InChI=1/C13H17N5O4S/c1-13(2)21-7-5(3-19)20-11(8(7)22-13)18-4-15-6-9(18)16-12(14)17-10(6)23/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,23)/t5-,7-,8-,11+/m1/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)=70.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -3.46852  SlogP: -0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214358  Sterimol/B1: 2.97615  Sterimol/B2: 3.38817  Sterimol/B3: 5.8252
  Sterimol/B4: 7.23158  Sterimol/L: 13.1571 
 
 Surface and Volume Properties
  Accessible surface: 542.558  Positive charged surface: 355.149  Negative charged surface: 187.409  Volume: 286.25
  Hydrophobic surface: 221.238  Hydrophilic surface: 321.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.