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ASINEX-ZINC00421906

 MMsINC code: MMs00134006
Type: Neutral
Formula: C8H7N3O3S
SMILES:   S(CC(=O)N)c1oc(nn1)-c1occc1
InChI:   InChI=1/C8H7N3O3S/c9-6(12)4-15-8-11-10-7(14-8)5-2-1-3-13-5/h1-3H,4H2,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.228 g/mol  logS: -4.82106  SlogP: 0.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433957  Sterimol/B1: 2.37437  Sterimol/B2: 2.37574  Sterimol/B3: 3.0855
  Sterimol/B4: 3.95657  Sterimol/L: 15.5089 
 
 Surface and Volume Properties
  Accessible surface: 417.14  Positive charged surface: 202.875  Negative charged surface: 214.265  Volume: 182.875
  Hydrophobic surface: 183.122  Hydrophilic surface: 234.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.