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NCID-ZINC01628052

 MMsINC code: MMs02273877
Type: Neutral
Formula: C7H6N2O4S
SMILES:   S(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.201 g/mol  logS: -3.98674  SlogP: 2.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137281  Sterimol/B1: 2.3737  Sterimol/B2: 2.37641  Sterimol/B3: 3.38647
  Sterimol/B4: 5.95923  Sterimol/L: 11.9202 
 
 Surface and Volume Properties
  Accessible surface: 363.081  Positive charged surface: 121.155  Negative charged surface: 241.926  Volume: 162.375
  Hydrophobic surface: 178.933  Hydrophilic surface: 184.148
 
 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.