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PUBCHEM-ZINC06091400

 MMsINC code: MMs03537403
Type: Neutral
Formula: C5H4N2O3S
SMILES:   s1cc(cc1[N+](=O)[O-])C(=O)N
InChI:   InChI=1/C5H4N2O3S/c6-5(8)3-1-4(7(9)10)11-2-3/h1-2H,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.164 g/mol  logS: -2.39224  SlogP: 0.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4526e-07  Sterimol/B1: 2.18452  Sterimol/B2: 2.18548  Sterimol/B3: 3.07909
  Sterimol/B4: 4.70076  Sterimol/L: 10.9798 
 
 Surface and Volume Properties
  Accessible surface: 311.084  Positive charged surface: 103.737  Negative charged surface: 207.347  Volume: 129.875
  Hydrophobic surface: 122.543  Hydrophilic surface: 188.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.