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NCID-ZINC01687183

 MMsINC code: MMs02319877
Type: Neutral
Formula: C6H7N3O4S
SMILES:   S(=O)(=O)(NN)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H7N3O4S/c7-8-14(12,13)6-3-1-5(2-4-6)9(10)11/h1-4,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.205 g/mol  logS: -2.38165  SlogP: -0.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108772  Sterimol/B1: 2.65471  Sterimol/B2: 3.06951  Sterimol/B3: 3.79497
  Sterimol/B4: 4.79184  Sterimol/L: 11.1047 
 
 Surface and Volume Properties
  Accessible surface: 370.724  Positive charged surface: 155.705  Negative charged surface: 215.018  Volume: 161.375
  Hydrophobic surface: 131.941  Hydrophilic surface: 238.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.