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


PUBCHEM-ZINC01548003

 MMsINC code: MMs02814197
Type: Neutral
Formula: C12H15N5O3S
SMILES:   S(C)c1n(c2ncnc(N)c2c1C#N)COC(CO)CO
InChI:   InChI=1/C12H15N5O3S/c1-21-12-8(2-13)9-10(14)15-5-16-11(9)17(12)6-20-7(3-18)4-19/h5,7,18-19H,3-4,6H2,1H3,(H2,14,15,16)

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)=62.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.35 g/mol  logS: -2.8675  SlogP: 0.200784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113416  Sterimol/B1: 2.47298  Sterimol/B2: 2.48709  Sterimol/B3: 4.71041
  Sterimol/B4: 8.99679  Sterimol/L: 13.2786 
 
 Surface and Volume Properties
  Accessible surface: 534.771  Positive charged surface: 373.264  Negative charged surface: 155.969  Volume: 274.375
  Hydrophobic surface: 232.079  Hydrophilic surface: 302.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.