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


PUBCHEM-ZINC04823152

 MMsINC code: MMs03175380
Type: Neutral
Formula: C11H15N5O5S2
SMILES:   S1C(CO)C(O)C(OS(=O)(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O5S2/c1-23(19,20)21-8-7(18)5(2-17)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11-/m0/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)=84.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.403 g/mol  logS: -2.38019  SlogP: -1.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131931  Sterimol/B1: 2.57463  Sterimol/B2: 2.79228  Sterimol/B3: 5.0711
  Sterimol/B4: 7.40352  Sterimol/L: 14.8933 
 
 Surface and Volume Properties
  Accessible surface: 520.963  Positive charged surface: 344.19  Negative charged surface: 176.773  Volume: 280.375
  Hydrophobic surface: 205.324  Hydrophilic surface: 315.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.