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PUBCHEM-ZINC05386760

 MMsINC code: MMs03255113
Type: Neutral
Formula: C5H7N3O3S
SMILES:   S(=O)(C)c1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C5H7N3O3S/c1-7-4(8(9)10)3-6-5(7)12(2)11/h3H,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.195 g/mol  logS: -1.87651  SlogP: 0.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101757  Sterimol/B1: 2.00237  Sterimol/B2: 2.84237  Sterimol/B3: 3.07913
  Sterimol/B4: 5.73159  Sterimol/L: 11.2382 
 
 Surface and Volume Properties
  Accessible surface: 337.625  Positive charged surface: 191.48  Negative charged surface: 146.144  Volume: 148.375
  Hydrophobic surface: 195.885  Hydrophilic surface: 141.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.