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PUBCHEM-ZINC05161637

 MMsINC code: MMs03217082
Type: Neutral
Formula: C5H5N3O3S
SMILES:   s1cc(nc1N)C(N=O)=C(O)O
InChI:   InChI=1/C5H5N3O3S/c6-5-7-2(1-12-5)3(8-11)4(9)10/h1,9-10H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.179 g/mol  logS: -1.04097  SlogP: 1.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0612e-07  Sterimol/B1: 2.18416  Sterimol/B2: 2.18584  Sterimol/B3: 2.45002
  Sterimol/B4: 5.85963  Sterimol/L: 10.5065 
 
 Surface and Volume Properties
  Accessible surface: 338.076  Positive charged surface: 175.115  Negative charged surface: 162.961  Volume: 141
  Hydrophobic surface: 165.401  Hydrophilic surface: 172.675
 
 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
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Ions/Tautomers related molecules: no related molecules available.