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


PUBCHEM-ZINC05975222

 MMsINC code: MMs03470881
Type: Neutral
Formula: C10H14N6O3S
SMILES:   S1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C10H14N6O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6+,9+/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)=43.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.327 g/mol  logS: -2.13454  SlogP: -1.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633834  Sterimol/B1: 2.58019  Sterimol/B2: 3.47622  Sterimol/B3: 4.05735
  Sterimol/B4: 6.29715  Sterimol/L: 14.1078 
 
 Surface and Volume Properties
  Accessible surface: 486.813  Positive charged surface: 357.661  Negative charged surface: 129.152  Volume: 244.125
  Hydrophobic surface: 125.555  Hydrophilic surface: 361.258
 
 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


MMs03470882
PUBCHEM-ZINC05975222