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NCID-ZINC05158804

 MMsINC code: MMs02444715
Type: Neutral
Formula: C5H4N2O4S
SMILES:   s1c([N+](=O)[O-])c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C5H4N2O4S/c1-3-2-4(6(8)9)12-5(3)7(10)11/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.163 g/mol  logS: -3.40208  SlogP: 1.87292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205204  Sterimol/B1: 2.18091  Sterimol/B2: 2.37833  Sterimol/B3: 2.51171
  Sterimol/B4: 5.97484  Sterimol/L: 10.5445 
 
 Surface and Volume Properties
  Accessible surface: 328.07  Positive charged surface: 94.3504  Negative charged surface: 233.72  Volume: 137.375
  Hydrophobic surface: 167.562  Hydrophilic surface: 160.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.