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


ACROSORGANICS-ZINC02167001

 MMsINC code: MMs00013047
Type: Neutral
Formula: C7H7N3O4S
SMILES:   s1cc(nc1NC=O)/C(=N/OC)/C(O)=O
InChI:   InChI=1/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/b10-5-

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)=57.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -1.63584  SlogP: 0.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00650496  Sterimol/B1: 2.37434  Sterimol/B2: 2.37478  Sterimol/B3: 3.12082
  Sterimol/B4: 5.48372  Sterimol/L: 14.2543 
 
 Surface and Volume Properties
  Accessible surface: 412.635  Positive charged surface: 281.158  Negative charged surface: 131.477  Volume: 182.75
  Hydrophobic surface: 203.728  Hydrophilic surface: 208.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00013048
ACROSORGANICS-ZINC02167001