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


PUBCHEM-ZINC04774085

 MMsINC code: MMs03169180
Type: Neutral
Formula: C14H16N6O4S
SMILES:   S(C)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H16N6O4S/c1-25-13-7-6-10(15)16-3-17-11(6)20(12(7)18-4-19-13)14-9(23)8(22)5(2-21)24-14/h3-5,8-9,14,21-23H,2H2,1H3,(H2,15,16,17)/t5-,8+,9+,14-/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)=101.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.386 g/mol  logS: -4.15214  SlogP: -0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977291  Sterimol/B1: 2.15074  Sterimol/B2: 4.14335  Sterimol/B3: 4.22147
  Sterimol/B4: 9.41763  Sterimol/L: 14.2224 
 
 Surface and Volume Properties
  Accessible surface: 557.751  Positive charged surface: 425.022  Negative charged surface: 119.995  Volume: 299.125
  Hydrophobic surface: 251.272  Hydrophilic surface: 306.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.