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PUBCHEM-ZINC03768019

 MMsINC code: MMs03075181
Type: Ionized
Formula: C5H4N3O3S-
SMILES:   s1cc(nc1NNC=O)C(=O)[O-]
InChI:   InChI=1/C5H5N3O3S/c9-2-6-8-5-7-3(1-12-5)4(10)11/h1-2H,(H,6,9)(H,7,8)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=35.6005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: -1.03468  SlogP: -1.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365397  Sterimol/B1: 2.49661  Sterimol/B2: 2.66169  Sterimol/B3: 2.68879
  Sterimol/B4: 4.98878  Sterimol/L: 12.5894 
 
 Surface and Volume Properties
  Accessible surface: 345.071  Positive charged surface: 148.522  Negative charged surface: 196.549  Volume: 141.5
  Hydrophobic surface: 106.525  Hydrophilic surface: 238.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03075180
PUBCHEM-ZINC03768019