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PUBCHEM-ZINC05116578

 MMsINC code: MMs03204301
Type: Neutral
Formula: C5H7N3O2S
SMILES:   S(C)c1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C5H7N3O2S/c1-7-4(8(9)10)3-6-5(7)11-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.196 g/mol  logS: -2.60774  SlogP: 1.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313109  Sterimol/B1: 2.12676  Sterimol/B2: 2.37785  Sterimol/B3: 2.51259
  Sterimol/B4: 6.09313  Sterimol/L: 11.1973 
 
 Surface and Volume Properties
  Accessible surface: 334.264  Positive charged surface: 184.555  Negative charged surface: 149.709  Volume: 145
  Hydrophobic surface: 204.244  Hydrophilic surface: 130.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.